CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-312.301628
Energy at 298.15K
HF Energy	-312.301628
Nuclear repulsion energy	315.498664

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	2995	42.75
2	A₁	3069	2931	48.21
3	A₁	3052	2915	20.52
4	A₁	2974	2840	98.87
5	A₁	1540	1471	3.21
6	A₁	1509	1441	9.37
7	A₁	1496	1429	0.01
8	A₁	1476	1410	0.22
9	A₁	1424	1360	2.47
10	A₁	1356	1295	2.29
11	A₁	1189	1136	3.01
12	A₁	1084	1035	12.36
13	A₁	1026	979	16.83
14	A₁	937	895	6.91
15	A₁	448	428	0.66
16	A₁	324	310	0.44
17	A₁	107	102	0.13
18	A₂	3128	2987	0.00
19	A₂	3104	2965	0.00
20	A₂	3000	2865	0.00
21	A₂	1509	1442	0.00
22	A₂	1331	1271	0.00
23	A₂	1284	1226	0.00
24	A₂	1187	1133	0.00
25	A₂	909	868	0.00
26	A₂	766	732	0.00
27	A₂	222	212	0.00
28	A₂	137	131	0.00
29	A₂	17i	17i	0.00
30	B₁	3128	2987	123.23
31	B₁	3105	2965	0.83
32	B₁	2996	2862	110.25
33	B₁	1509	1442	17.30
34	B₁	1338	1277	1.85
35	B₁	1294	1235	3.43
36	B₁	1206	1152	3.89
37	B₁	924	883	3.17
38	B₁	772	737	2.69
39	B₁	231	221	1.28
40	B₁	151	145	5.05
41	B₁	68	65	0.14
42	B₂	3136	2995	23.37
43	B₂	3069	2931	1.78
44	B₂	3052	2914	37.08
45	B₂	2964	2831	14.25
46	B₂	1518	1450	12.62
47	B₂	1506	1439	1.04
48	B₂	1495	1428	2.55
49	B₂	1433	1369	33.16
50	B₂	1423	1359	11.69
51	B₂	1344	1283	5.94
52	B₂	1191	1137	247.86
53	B₂	1139	1088	2.90
54	B₂	1062	1014	0.24
55	B₂	909	868	1.75
56	B₂	525	502	5.47
57	B₂	258	246	0.73

Unscaled Zero Point Vibrational Energy (zpe) 42726.5 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 40803.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/TZVP

A	B	C
0.45288	0.02669	0.02593

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.401
C2	0.000	1.176	-0.379
C3	0.000	-1.176	-0.379
C4	0.000	2.388	0.533
C5	0.000	-2.388	0.533
C6	0.000	3.697	-0.247
C7	0.000	-3.697	-0.247
H8	0.886	1.192	-1.032
H9	-0.886	1.192	-1.032
H10	-0.886	-1.192	-1.032
H11	0.886	-1.192	-1.032
H12	0.877	2.333	1.182
H13	-0.877	2.333	1.182
H14	-0.877	-2.333	1.182
H15	0.877	-2.333	1.182
H16	0.000	4.555	0.426
H17	-0.883	3.777	-0.886
H18	0.883	3.777	-0.886
H19	0.000	-4.555	0.426
H20	0.883	-3.777	-0.886
H21	-0.883	-3.777	-0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4109	1.4109	2.3912	2.3912	3.7536	3.7536	2.0630	2.0630	2.0630	2.0630	2.6121	2.6121	2.6121	2.6121	4.5554	4.0866	4.0866	4.5554	4.0866	4.0866
C2	1.4109		2.3525	1.5161	3.6786	2.5245	4.8753	1.1006	1.1006	2.6112	2.6112	2.1313	2.1313	3.9395	3.9395	3.4736	2.7929	2.7929	5.7878	5.0567	5.0567
C3	1.4109	2.3525		3.6786	1.5161	4.8753	2.5245	2.6112	2.6112	1.1006	1.1006	3.9395	3.9395	2.1313	2.1313	5.7878	5.0567	5.0567	3.4736	2.7929	2.7929
C4	2.3912	1.5161	3.6786		4.7751	1.5247	6.1347	2.1596	2.1596	4.0056	4.0056	1.0924	1.0924	4.8451	4.8451	2.1704	2.1737	2.1737	6.9437	6.3871	6.3871
C5	2.3912	3.6786	1.5161	4.7751		6.1347	1.5247	4.0056	4.0056	2.1596	2.1596	4.8451	4.8451	1.0924	1.0924	6.9437	6.3871	6.3871	2.1704	2.1737	2.1737
C6	3.7536	2.5245	4.8753	1.5247	6.1347		7.3946	2.7709	2.7709	5.0301	5.0301	2.1617	2.1617	6.2592	6.2592	1.0907	1.0927	1.0927	8.2801	7.5532	7.5532
C7	3.7536	4.8753	2.5245	6.1347	1.5247	7.3946		5.0301	5.0301	2.7709	2.7709	6.2592	6.2592	2.1617	2.1617	8.2801	7.5532	7.5532	1.0907	1.0927	1.0927
H8	2.0630	1.1006	2.6112	2.1596	4.0056	2.7709	5.0301		1.7713	2.9695	2.3834	2.4905	3.0513	4.5202	4.1622	3.7715	3.1354	2.5893	5.9948	4.9707	5.2758
H9	2.0630	1.1006	2.6112	2.1596	4.0056	2.7709	5.0301	1.7713		2.3834	2.9695	3.0513	2.4905	4.1622	4.5202	3.7715	2.5893	3.1354	5.9948	5.2758	4.9707
H10	2.0630	2.6112	1.1006	4.0056	2.1596	5.0301	2.7709	2.9695	2.3834		1.7713	4.5202	4.1622	2.4905	3.0513	5.9948	4.9707	5.2758	3.7715	3.1354	2.5893
H11	2.0630	2.6112	1.1006	4.0056	2.1596	5.0301	2.7709	2.3834	2.9695	1.7713		4.1622	4.5202	3.0513	2.4905	5.9948	5.2758	4.9707	3.7715	2.5893	3.1354
H12	2.6121	2.1313	3.9395	1.0924	4.8451	2.1617	6.2592	2.4905	3.0513	4.5202	4.1622		1.7547	4.9852	4.6662	2.5058	3.0756	2.5223	6.9850	6.4505	6.6863
H13	2.6121	2.1313	3.9395	1.0924	4.8451	2.1617	6.2592	3.0513	2.4905	4.1622	4.5202	1.7547		4.6662	4.9852	2.5058	2.5223	3.0756	6.9850	6.6863	6.4505
H14	2.6121	3.9395	2.1313	4.8451	1.0924	6.2592	2.1617	4.5202	4.1622	2.4905	3.0513	4.9852	4.6662		1.7547	6.9850	6.4505	6.6863	2.5058	3.0756	2.5223
H15	2.6121	3.9395	2.1313	4.8451	1.0924	6.2592	2.1617	4.1622	4.5202	3.0513	2.4905	4.6662	4.9852	1.7547		6.9850	6.6863	6.4505	2.5058	2.5223	3.0756
H16	4.5554	3.4736	5.7878	2.1704	6.9437	1.0907	8.2801	3.7715	3.7715	5.9948	5.9948	2.5058	2.5058	6.9850	6.9850		1.7630	1.7630	9.1106	8.4810	8.4810
H17	4.0866	2.7929	5.0567	2.1737	6.3871	1.0927	7.5532	3.1354	2.5893	4.9707	5.2758	3.0756	2.5223	6.4505	6.6863	1.7630		1.7652	8.4810	7.7572	7.5537
H18	4.0866	2.7929	5.0567	2.1737	6.3871	1.0927	7.5532	2.5893	3.1354	5.2758	4.9707	2.5223	3.0756	6.6863	6.4505	1.7630	1.7652		8.4810	7.5537	7.7572
H19	4.5554	5.7878	3.4736	6.9437	2.1704	8.2801	1.0907	5.9948	5.9948	3.7715	3.7715	6.9850	6.9850	2.5058	2.5058	9.1106	8.4810	8.4810		1.7630	1.7630
H20	4.0866	5.0567	2.7929	6.3871	2.1737	7.5532	1.0927	4.9707	5.2758	3.1354	2.5893	6.4505	6.6863	3.0756	2.5223	8.4810	7.7572	7.5537	1.7630		1.7652
H21	4.0866	5.0567	2.7929	6.3871	2.1737	7.5532	1.0927	5.2758	4.9707	2.5893	3.1354	6.6863	6.4505	2.5223	3.0756	8.4810	7.5537	7.7572	1.7630	1.7652

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.509	O1	C2	H8	109.843
O1	C2	H9	109.843	O1	C3	C5	109.509
O1	C3	H10	109.843	O1	C3	H11	109.843
C2	O1	C3	112.962	C2	C4	C6	112.238
C2	C4	H12	108.492	C2	C4	H13	108.492
C3	C5	C7	112.238	C3	C5	H14	108.492
C3	C5	H15	108.492	C4	C2	H8	110.227
C4	C2	H9	110.227	C4	C6	H16	111.080
C4	C6	H17	111.224	C4	C6	H18	111.224
C5	C3	H10	110.227	C5	C3	H11	110.227
C5	C7	H19	111.080	C5	C7	H20	111.224
C5	C7	H21	111.224	C6	C4	H12	110.286
C6	C4	H13	110.286	C7	C5	H14	110.286
C7	C5	H15	110.286	H8	C2	H9	107.162
H10	C3	H11	107.162	H12	C4	H13	106.872
H14	C5	H15	106.872	H16	C6	H17	107.696
H16	C6	H18	107.696	H17	C6	H18	107.750
H19	C7	H20	107.696	H19	C7	H21	107.696
H20	C7	H21	107.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.230
2	C	-0.090
3	C	-0.090
4	C	-0.183
5	C	-0.183
6	C	-0.374
7	C	-0.374
8	H	0.084
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.119
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.132
17	H	0.111
18	H	0.111
19	H	0.132
20	H	0.111
21	H	0.111

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.000	1.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.989	0.000	0.000
y	0.000	-43.695	0.000
z	0.000	0.000	-47.606

Traceless
	x	y	z
x	-0.338	0.000	0.000
y	0.000	3.102	0.000
z	0.000	0.000	-2.764

Polar
3z²-r²	-5.528
x²-y²	-2.294
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.180	0.000	0.000
y	0.000	13.900	0.000
z	0.000	0.000	10.552

<r²> (average value of r²) Å²

<r²>	431.886
(<r²>)^1/2	20.782

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-312.302354
Energy at 298.15K	-312.318097
HF Energy	-312.302354
Nuclear repulsion energy	325.922458

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3007	10.04
2	A	3123	2983	57.88
3	A	3099	2959	9.41
4	A	3061	2923	3.56
5	A	3053	2915	8.11
6	A	3008	2873	9.51
7	A	2976	2842	102.17
8	A	1535	1466	5.05
9	A	1514	1446	1.53
10	A	1498	1430	9.20
11	A	1487	1420	0.36
12	A	1467	1401	1.29
13	A	1421	1357	3.18
14	A	1386	1324	0.01
15	A	1324	1265	3.44
16	A	1288	1230	0.37
17	A	1193	1139	8.24
18	A	1156	1104	10.41
19	A	1101	1052	7.50
20	A	972	928	9.28
21	A	929	887	6.60
22	A	913	872	0.06
23	A	762	728	0.28
24	A	491	468	0.09
25	A	339	323	0.26
26	A	265	253	0.47
27	A	151	144	0.01
28	A	111	106	0.04
29	A	43	41	0.00
30	B	3148	3006	44.52
31	B	3123	2983	34.65
32	B	3099	2959	27.15
33	B	3060	2923	68.20
34	B	3053	2915	52.64
35	B	3004	2869	100.72
36	B	2966	2833	17.16
37	B	1514	1446	1.79
38	B	1511	1443	20.29
39	B	1497	1429	7.65
40	B	1487	1420	6.75
41	B	1424	1360	27.86
42	B	1416	1352	23.03
43	B	1384	1322	6.56
44	B	1319	1260	6.01
45	B	1298	1239	5.73
46	B	1195	1141	120.95
47	B	1186	1132	69.28
48	B	1119	1069	17.80
49	B	1041	994	30.64
50	B	943	901	1.11
51	B	890	850	0.48
52	B	797	761	1.96
53	B	509	486	1.62
54	B	328	313	0.46
55	B	204	195	3.27
56	B	161	154	3.48
57	B	88	84	1.53

Unscaled Zero Point Vibrational Energy (zpe) 42785.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 40860.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/TZVP

A	B	C
0.17894	0.03742	0.03543

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.123
C2	0.017	1.175	0.892
C3	-0.017	-1.175	0.892
C4	0.000	2.377	-0.033
C5	0.000	-2.377	-0.033
C6	-1.260	2.450	-0.888
C7	1.260	-2.450	-0.888
H8	-0.859	1.204	1.560
H9	0.915	1.202	1.528
H10	0.859	-1.204	1.560
H11	-0.915	-1.202	1.528
H12	0.885	2.333	-0.673
H13	0.092	3.278	0.579
H14	-0.885	-2.333	-0.673
H15	-0.092	-3.278	0.579
H16	-1.239	3.324	-1.541
H17	-1.354	1.560	-1.511
H18	-2.153	2.519	-0.262
H19	1.239	-3.324	-1.541
H20	1.354	-1.560	-1.511
H21	2.153	-2.519	-0.262

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4045	1.4045	2.3817	2.3817	2.9346	2.9346	2.0616	2.0626	2.0616	2.0626	2.6193	3.3109	2.6193	3.3109	3.9188	2.6337	3.3359	3.9188	2.6337	3.3359
C2	1.4045		2.3504	1.5167	3.6703	2.5351	4.2254	1.1017	1.1004	2.6101	2.6309	2.1319	2.1276	3.9461	4.4655	3.4813	2.7935	2.8014	5.2592	3.8784	4.4203
C3	1.4045	2.3504		3.6703	1.5167	4.2254	2.5351	2.6101	2.6309	1.1017	1.1004	3.9461	4.4655	2.1319	2.1276	5.2592	3.8784	4.4203	3.4813	2.7935	2.8014
C4	2.3817	1.5167	3.6703		4.7531	1.5246	5.0607	2.1565	2.1576	4.0117	4.0097	1.0930	1.0936	4.8346	5.6884	2.1698	2.1643	2.1698	6.0257	4.4172	5.3528
C5	2.3817	3.6703	1.5167	4.7531		5.0607	1.5246	4.0117	4.0097	2.1565	2.1576	4.8346	5.6884	1.0930	1.0936	6.0257	4.4172	5.3528	2.1698	2.1643	2.1698
C6	2.9346	2.5351	4.2254	1.5246	5.0607		5.5092	2.7763	3.4825	4.8817	4.3921	2.1585	2.1605	4.8022	6.0270	1.0915	1.0901	1.0930	6.3253	4.8262	6.0601
C7	2.9346	4.2254	2.5351	5.0607	1.5246	5.5092		4.8817	4.3921	2.7763	3.4825	4.8022	6.0270	2.1585	2.1605	6.3253	4.8262	6.0601	1.0915	1.0901	1.0930
H8	2.0616	1.1017	2.6101	2.1565	4.0117	2.7763	4.8817		1.7740	2.9574	2.4062	3.0500	2.4837	4.1830	4.6516	3.7759	3.1309	2.5930	5.8755	4.6864	5.1233
H9	2.0626	1.1004	2.6309	2.1576	4.0097	3.4825	4.3921	1.7740		2.4062	3.0205	2.4755	2.4270	4.5364	4.6885	4.3089	3.8094	3.7884	5.4780	4.1297	4.3103
H10	2.0616	2.6101	1.1017	4.0117	2.1565	4.8817	2.7763	2.9574	2.4062		1.7740	4.1830	4.6516	3.0500	2.4837	5.8755	4.6864	5.1233	3.7759	3.1309	2.5930
H11	2.0626	2.6309	1.1004	4.0097	2.1576	4.3921	3.4825	2.4062	3.0205	1.7740		4.5364	4.6885	2.4755	2.4270	5.4780	4.1297	4.3103	4.3089	3.8094	3.7884
H12	2.6193	2.1319	3.9461	1.0930	4.8346	2.1585	4.8022	3.0500	2.4755	4.1830	4.5364		1.7578	4.9903	5.8316	2.4993	2.5119	3.0710	5.7344	4.0094	5.0317
H13	3.3109	2.1276	4.4655	1.0936	5.6884	2.1605	6.0270	2.4837	2.4270	4.6516	4.6885	1.7578		5.8316	6.5588	2.5039	3.0678	2.5148	7.0287	5.4189	6.2096
H14	2.6193	3.9461	2.1319	4.8346	1.0930	4.8022	2.1585	4.1830	4.5364	3.0500	2.4755	4.9903	5.8316		1.7578	5.7344	4.0094	5.0317	2.4993	2.5119	3.0710
H15	3.3109	4.4655	2.1276	5.6884	1.0936	6.0270	2.1605	4.6516	4.6885	2.4837	2.4270	5.8316	6.5588	1.7578		7.0287	5.4189	6.2096	2.5039	3.0678	2.5148
H16	3.9188	3.4813	5.2592	2.1698	6.0257	1.0915	6.3253	3.7759	4.3089	5.8755	5.4780	2.4993	2.5039	5.7344	7.0287		1.7684	1.7663	7.0954	5.5296	6.8763
H17	2.6337	2.7935	3.8784	2.1643	4.4172	1.0901	4.8262	3.1309	3.8094	4.6864	4.1297	2.5119	3.0678	4.0094	5.4189	1.7684		1.7661	5.5296	4.1303	5.5218
H18	3.3359	2.8014	4.4203	2.1698	5.3528	1.0930	6.0601	2.5930	3.7884	5.1233	4.3103	3.0710	2.5148	5.0317	6.2096	1.7663	1.7661		6.8763	5.5218	6.6271
H19	3.9188	5.2592	3.4813	6.0257	2.1698	6.3253	1.0915	5.8755	5.4780	3.7759	4.3089	5.7344	7.0287	2.4993	2.5039	7.0954	5.5296	6.8763		1.7684	1.7663
H20	2.6337	3.8784	2.7935	4.4172	2.1643	4.8262	1.0901	4.6864	4.1297	3.1309	3.8094	4.0094	5.4189	2.5119	3.0678	5.5296	4.1303	5.5218	1.7684		1.7661
H21	3.3359	4.4203	2.8014	5.3528	2.1698	6.0601	1.0930	5.1233	4.3103	2.5930	3.7884	5.0317	6.2096	3.0710	2.5148	6.8763	5.5218	6.6271	1.7663	1.7661

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.181	O1	C2	H8	110.109
O1	C2	H9	110.274	O1	C3	C5	109.181
O1	C3	H10	110.109	O1	C3	H11	110.274
C2	O1	C3	113.600	C2	C4	C6	112.936
C2	C4	H12	108.465	C2	C4	H13	108.097
C3	C5	C7	112.936	C3	C5	H14	108.465
C3	C5	H15	108.097	C4	C2	H8	109.879
C4	C2	H9	110.046	C4	C6	H16	110.992
C4	C6	H17	110.632	C4	C6	H18	110.895
C5	C3	H10	109.879	C5	C3	H11	110.046
C5	C7	H19	110.992	C5	C7	H20	110.632
C5	C7	H21	110.895	C6	C4	H12	110.004
C6	C4	H13	110.127	C7	C5	H14	110.004
C7	C5	H15	110.127	H8	C2	H9	107.336
H10	C3	H11	107.336	H12	C4	H13	107.014
H14	C5	H15	107.014	H16	C6	H17	108.312
H16	C6	H18	107.906	H17	C6	H18	107.988
H19	C7	H20	108.312	H19	C7	H21	107.906
H20	C7	H21	107.988

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.243
2	C	-0.109
3	C	-0.109
4	C	-0.183
5	C	-0.183
6	C	-0.372
7	C	-0.372
8	H	0.095
9	H	0.101
10	H	0.095
11	H	0.101
12	H	0.117
13	H	0.108
14	H	0.117
15	H	0.108
16	H	0.124
17	H	0.139
18	H	0.102
19	H	0.124
20	H	0.139
21	H	0.102

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.073	1.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.030	0.394	0.000
y	0.394	-43.936	0.000
z	0.000	0.000	-45.972

Traceless
	x	y	z
x	-2.076	0.394	0.000
y	0.394	2.564	0.000
z	0.000	0.000	-0.489

Polar
3z²-r²	-0.977
x²-y²	-3.094
xy	0.394
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.747	-0.496	0.000
y	-0.496	12.708	0.000
z	0.000	0.000	10.941

<r²> (average value of r²) Å²

<r²>	342.808
(<r²>)^1/2	18.515

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)