CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-308.216901
Energy at 298.15K	-308.231684
HF Energy	-308.216901
Nuclear repulsion energy	305.194252

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3373	3121	5.40
2	A₁	3240	2997	8.93
3	A₁	3210	2970	1.54
4	A₁	3105	2872	29.93
5	A₁	1654	1531	3.00
6	A₁	1643	1520	0.30
7	A₁	1623	1501	0.26
8	A₁	1531	1416	0.41
9	A₁	1486	1375	0.53
10	A₁	1399	1294	2.62
11	A₁	1204	1114	0.34
12	A₁	1083	1002	0.03
13	A₁	1005	930	4.16
14	A₁	965	893	2.23
15	A₁	448	414	0.00
16	A₁	305	283	0.00
17	A₁	103	96	0.18
18	A₂	3373	3121	0.00
19	A₂	3340	3091	0.00
20	A₂	3196	2957	0.00
21	A₂	1646	1522	0.00
22	A₂	1368	1266	0.00
23	A₂	1308	1210	0.00
24	A₂	1176	1088	0.00
25	A₂	938	868	0.00
26	A₂	787	728	0.00
27	A₂	222	205	0.00
28	A₂	132	122	0.00
29	A₂	75	69	0.00
30	B₁	3374	3121	12.42
31	B₁	3340	3091	4.64
32	B₁	3190	2952	48.13
33	B₁	1646	1523	7.16
34	B₁	1367	1265	0.25
35	B₁	1304	1207	1.21
36	B₁	1190	1101	3.37
37	B₁	948	877	3.20
38	B₁	789	730	7.38
39	B₁	219	203	0.04
40	B₁	137	127	3.56
41	B₁	53	49	0.05
42	B₂	3373	3120	1.57
43	B₂	3240	2997	0.48
44	B₂	3210	2970	6.28
45	B₂	3100	2868	14.58
46	B₂	1654	1530	1.52
47	B₂	1635	1513	1.87
48	B₂	1619	1498	4.81
49	B₂	1530	1416	0.18
50	B₂	1460	1351	8.93
51	B₂	1359	1257	71.09
52	B₂	1163	1076	8.67
53	B₂	1107	1024	32.21
54	B₂	1076	995	0.34
55	B₂	929	859	4.11
56	B₂	481	445	1.21
57	B₂	246	228	0.49

Unscaled Zero Point Vibrational Energy (zpe) 44836.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 41482.3 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 BLYP/STO-3G

A	B	C
0.41548	0.02506	0.02431

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.507
C2	0.000	1.199	-0.386
C3	0.000	-1.199	-0.386
C4	0.000	2.473	0.540
C5	0.000	-2.473	0.540
C6	0.000	3.804	-0.291
C7	0.000	-3.804	-0.291
H8	0.905	1.213	-1.055
H9	-0.905	1.213	-1.055
H10	-0.905	-1.213	-1.055
H11	0.905	-1.213	-1.055
H12	0.897	2.440	1.197
H13	-0.897	2.440	1.197
H14	-0.897	-2.440	1.197
H15	0.897	-2.440	1.197
H16	0.000	4.681	0.387
H17	-0.899	3.863	-0.937
H18	0.899	3.863	-0.937
H19	0.000	-4.681	0.387
H20	0.899	-3.863	-0.937
H21	-0.899	-3.863	-0.937

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		1.4950	1.4950	2.4734	2.4734	3.8864	3.8864	2.1744	2.1744	2.1744	2.1744	2.6894	2.6894	2.6894	2.6894	4.6828	4.2208	4.2208	4.6828	4.2208	4.2208
C2	1.4950		2.3976	1.5757	3.7870	2.6066	5.0034	1.1250	1.1250	2.6611	2.6611	2.2025	2.2025	4.0682	4.0682	3.5672	2.8650	2.8650	5.9306	5.1702	5.1702
C3	1.4950	2.3976		3.7870	1.5757	5.0034	2.6066	2.6611	2.6611	1.1250	1.1250	4.0682	4.0682	2.2025	2.2025	5.9306	5.1702	5.1702	3.5672	2.8650	2.8650
C4	2.4734	1.5757	3.7870		4.9463	1.5688	6.3316	2.2250	2.2250	4.1169	4.1169	1.1119	1.1119	5.0371	5.0371	2.2134	2.2187	2.2187	7.1560	6.5677	6.5677
C5	2.4734	3.7870	1.5757	4.9463		6.3316	1.5688	4.1169	4.1169	2.2250	2.2250	5.0371	5.0371	1.1119	1.1119	7.1560	6.5677	6.5677	2.2134	2.2187	2.2187
C6	3.8864	2.6066	5.0034	1.5688	6.3316		7.6073	2.8486	2.8486	5.1544	5.1544	2.2084	2.2084	6.4807	6.4807	1.1086	1.1088	1.1088	8.5119	7.7460	7.7460
C7	3.8864	5.0034	2.6066	6.3316	1.5688	7.6073		5.1544	5.1544	2.8486	2.8486	6.4807	6.4807	2.2084	2.2084	8.5119	7.7460	7.7460	1.1086	1.1088	1.1088
H8	2.1744	1.1250	2.6611	2.2250	4.1169	2.8486	5.1544		1.8102	3.0267	2.4257	2.5639	3.1337	4.6537	4.2907	3.8633	3.2078	2.6525	6.1348	5.0770	5.3879
H9	2.1744	1.1250	2.6611	2.2250	4.1169	2.8486	5.1544	1.8102		2.4257	3.0267	3.1337	2.5639	4.2907	4.6537	3.8633	2.6525	3.2078	6.1348	5.3879	5.0770
H10	2.1744	2.6611	1.1250	4.1169	2.2250	5.1544	2.8486	3.0267	2.4257		1.8102	4.6537	4.2907	2.5639	3.1337	6.1348	5.0770	5.3879	3.8633	3.2078	2.6525
H11	2.1744	2.6611	1.1250	4.1169	2.2250	5.1544	2.8486	2.4257	3.0267	1.8102		4.2907	4.6537	3.1337	2.5639	6.1348	5.3879	5.0770	3.8633	2.6525	3.2078
H12	2.6894	2.2025	4.0682	1.1119	5.0371	2.2084	6.4807	2.5639	3.1337	4.6537	4.2907		1.7935	5.1989	4.8797	2.5464	3.1310	2.5650	7.2229	6.6542	6.8922
H13	2.6894	2.2025	4.0682	1.1119	5.0371	2.2084	6.4807	3.1337	2.5639	4.2907	4.6537	1.7935		4.8797	5.1989	2.5464	2.5650	3.1310	7.2229	6.8922	6.6542
H14	2.6894	4.0682	2.2025	5.0371	1.1119	6.4807	2.2084	4.6537	4.2907	2.5639	3.1337	5.1989	4.8797		1.7935	7.2229	6.6542	6.8922	2.5464	3.1310	2.5650
H15	2.6894	4.0682	2.2025	5.0371	1.1119	6.4807	2.2084	4.2907	4.6537	3.1337	2.5639	4.8797	5.1989	1.7935		7.2229	6.8922	6.6542	2.5464	2.5650	3.1310
H16	4.6828	3.5672	5.9306	2.2134	7.1560	1.1086	8.5119	3.8633	3.8633	6.1348	6.1348	2.5464	2.5464	7.2229	7.2229		1.7974	1.7974	9.3624	8.6926	8.6926
H17	4.2208	2.8650	5.1702	2.2187	6.5677	1.1088	7.7460	3.2078	2.6525	5.0770	5.3879	3.1310	2.5650	6.6542	6.8922	1.7974		1.7976	8.6926	7.9319	7.7256
H18	4.2208	2.8650	5.1702	2.2187	6.5677	1.1088	7.7460	2.6525	3.2078	5.3879	5.0770	2.5650	3.1310	6.8922	6.6542	1.7974	1.7976		8.6926	7.7256	7.9319
H19	4.6828	5.9306	3.5672	7.1560	2.2134	8.5119	1.1086	6.1348	6.1348	3.8633	3.8633	7.2229	7.2229	2.5464	2.5464	9.3624	8.6926	8.6926		1.7974	1.7974
H20	4.2208	5.1702	2.8650	6.5677	2.2187	7.7460	1.1088	5.0770	5.3879	3.2078	2.6525	6.6542	6.8922	3.1310	2.5650	8.6926	7.9319	7.7256	1.7974		1.7976
H21	4.2208	5.1702	2.8650	6.5677	2.2187	7.7460	1.1088	5.3879	5.0770	2.6525	3.2078	6.8922	6.6542	2.5650	3.1310	8.6926	7.7256	7.9319	1.7974	1.7976

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	107.283	O1	C2	H8	111.397
O1	C2	H9	111.397	O1	C3	C5	107.283
O1	C3	H10	111.397	O1	C3	H11	111.397
C2	O1	C3	106.616	C2	C4	C6	111.983
C2	C4	H12	108.848	C2	C4	H13	108.848
C3	C5	C7	111.983	C3	C5	H14	108.848
C3	C5	H15	108.848	C4	C2	H8	109.824
C4	C2	H9	109.824	C4	C6	H16	110.341
C4	C6	H17	110.742	C4	C6	H18	110.742
C5	C3	H10	109.824	C5	C3	H11	109.824
C5	C7	H19	110.341	C5	C7	H20	110.742
C5	C7	H21	110.742	C6	C4	H12	109.766
C6	C4	H13	109.766	C7	C5	H14	109.766
C7	C5	H15	109.766	H8	C2	H9	107.126
H10	C3	H11	107.126	H12	C4	H13	107.519
H14	C5	H15	107.519	H16	C6	H17	108.308
H16	C6	H18	108.308	H17	C6	H18	108.314
H19	C7	H20	108.308	H19	C7	H21	108.308
H20	C7	H21	108.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.176
2	C	-0.048
3	C	-0.048
4	C	-0.129
5	C	-0.129
6	C	-0.212
7	C	-0.212
8	H	0.058
9	H	0.058
10	H	0.058
11	H	0.058
12	H	0.073
13	H	0.073
14	H	0.073
15	H	0.073
16	H	0.073
17	H	0.070
18	H	0.070
19	H	0.073
20	H	0.070
21	H	0.070

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	-0.920	0.920
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.708	0.000	0.000
y	0.000	-40.776	0.000
z	0.000	0.000	-43.376

Traceless
	x	y	z
x	-0.632	0.000	0.000
y	0.000	2.266	0.000
z	0.000	0.000	-1.634

Polar
3z²-r²	-3.269
x²-y²	-1.932
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	4.774	0.000	0.000
y	0.000	7.873	0.000
z	0.000	0.000	5.007

<r²> (average value of r²) Å²

<r²>	455.956
(<r²>)^1/2	21.353

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-308.216899
Energy at 298.15K	-308.231795
HF Energy	-308.216899
Nuclear repulsion energy	315.443947

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3378	3125	1.62
2	A	3372	3120	4.59
3	A	3335	3086	2.69
4	A	3234	2992	0.41
5	A	3211	2971	1.60
6	A	3193	2955	0.00
7	A	3103	2871	32.49
8	A	1652	1529	0.62
9	A	1642	1519	3.95
10	A	1636	1514	1.03
11	A	1614	1493	0.00
12	A	1527	1413	0.58
13	A	1471	1361	0.84
14	A	1451	1343	5.28
15	A	1362	1260	0.91
16	A	1288	1192	0.01
17	A	1208	1118	2.00
18	A	1158	1072	1.71
19	A	1099	1017	1.20
20	A	978	905	0.00
21	A	959	888	4.54
22	A	926	856	0.02
23	A	784	725	1.37
24	A	479	444	0.06
25	A	326	302	0.18
26	A	242	224	0.27
27	A	160	148	0.08
28	A	100	93	0.02
29	A	47	43	0.00
30	B	3378	3125	5.09
31	B	3372	3120	4.93
32	B	3335	3086	2.85
33	B	3234	2992	13.49
34	B	3211	2971	4.98
35	B	3188	2949	45.94
36	B	3098	2866	15.32
37	B	1652	1528	3.70
38	B	1641	1518	1.18
39	B	1624	1503	9.02
40	B	1614	1493	1.11
41	B	1525	1411	1.31
42	B	1451	1343	2.66
43	B	1413	1307	81.49
44	B	1351	1250	3.47
45	B	1279	1184	4.33
46	B	1185	1097	3.37
47	B	1164	1077	1.48
48	B	1110	1027	22.82
49	B	1046	968	23.91
50	B	970	898	0.91
51	B	896	829	1.22
52	B	816	755	5.68
53	B	479	443	0.47
54	B	304	282	0.58
55	B	191	177	0.61
56	B	137	126	3.58
57	B	71	66	0.67

Unscaled Zero Point Vibrational Energy (zpe) 44833.9 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 41480.3 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 BLYP/STO-3G

A	B	C
0.17416	0.03462	0.03298

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.022
C2	0.005	1.199	0.914
C3	-0.005	-1.199	0.914
C4	0.000	2.477	-0.008
C5	0.000	-2.477	-0.008
C6	-1.293	2.571	-0.890
C7	1.293	-2.571	-0.890
H8	-0.896	1.210	1.589
H9	0.916	1.212	1.575
H10	0.896	-1.210	1.589
H11	-0.916	-1.212	1.575
H12	0.898	2.447	-0.663
H13	0.085	3.378	0.639
H14	-0.898	-2.447	-0.663
H15	-0.085	-3.378	0.639
H16	-1.245	3.455	-1.557
H17	-1.394	1.661	-1.515
H18	-2.196	2.660	-0.253
H19	1.245	-3.455	-1.557
H20	1.394	-1.661	-1.515
H21	2.196	-2.660	-0.253

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		1.4941	1.4941	2.4768	2.4768	3.0185	3.0185	2.1730	2.1723	2.1730	2.1723	2.6956	3.4345	2.6956	3.4345	3.9977	2.6575	3.4603	3.9977	2.6575	3.4603
C2	1.4941		2.3970	1.5761	3.7891	2.6119	4.3727	1.1251	1.1253	2.6555	2.6637	2.2014	2.1977	4.0739	4.5852	3.5724	2.8407	2.8883	5.4131	4.0005	4.5883
C3	1.4941	2.3970		3.7891	1.5761	4.3727	2.6119	2.6555	2.6637	1.1251	1.1253	4.0739	4.5852	2.2014	2.1977	5.4131	4.0005	4.5883	3.5724	2.8407	2.8883
C4	2.4768	1.5761	3.7891		4.9533	1.5678	5.2843	2.2260	2.2232	4.1166	4.1173	1.1120	1.1125	5.0480	5.8905	2.2154	2.2089	2.2171	6.2557	4.6184	5.5917
C5	2.4768	3.7891	1.5761	4.9533		5.2843	1.5678	4.1166	4.1173	2.2260	2.2232	5.0480	5.8905	1.1120	1.1125	6.2557	4.6184	5.5917	2.2154	2.2089	2.2171
C6	3.0185	2.6119	4.3727	1.5678	5.2843		5.7546	2.8554	3.5775	5.0230	4.5308	2.2057	2.2109	5.0387	6.2592	1.1088	1.1083	1.1087	6.5721	5.0508	6.3194
C7	3.0185	4.3727	2.6119	5.2843	1.5678	5.7546		5.0230	4.5308	2.8554	3.5775	5.0387	6.2592	2.2057	2.2109	6.5721	5.0508	6.3194	1.1088	1.1083	1.1087
H8	2.1730	1.1251	2.6555	2.2260	4.1166	2.8554	5.0230		1.8114	3.0115	2.4228	3.1335	2.5611	4.2956	4.7548	3.8805	3.1753	2.6807	6.0205	4.8080	5.2851
H9	2.1723	1.1253	2.6637	2.2232	4.1173	3.5775	4.5308	1.8114		2.4228	3.0384	2.5564	2.5008	4.6574	4.7898	4.4169	3.8833	3.8885	5.6304	4.2458	4.4694
H10	2.1730	2.6555	1.1251	4.1166	2.2260	5.0230	2.8554	3.0115	2.4228		1.8114	4.2956	4.7548	3.1335	2.5611	6.0205	4.8080	5.2851	3.8805	3.1753	2.6807
H11	2.1723	2.6637	1.1253	4.1173	2.2232	4.5308	3.5775	2.4228	3.0384	1.8114		4.6574	4.7898	2.5564	2.5008	5.6304	4.2458	4.4694	4.4169	3.8833	3.8885
H12	2.6956	2.2014	4.0739	1.1120	5.0480	2.2057	5.0387	3.1335	2.5564	4.2956	4.6574		1.7952	5.2139	6.0492	2.5312	2.5683	3.1280	5.9798	4.2245	5.2857
H13	3.4345	2.1977	4.5852	1.1125	5.8905	2.2109	6.2592	2.5611	2.5008	4.7548	4.7898	1.7952		6.0492	6.7572	2.5691	3.1264	2.5522	7.2700	5.6334	6.4579
H14	2.6956	4.0739	2.2014	5.0480	1.1120	5.0387	2.2057	4.2956	4.6574	3.1335	2.5564	5.2139	6.0492		1.7952	5.9798	4.2245	5.2857	2.5312	2.5683	3.1280
H15	3.4345	4.5852	2.1977	5.8905	1.1125	6.2592	2.2109	4.7548	4.7898	2.5611	2.5008	6.0492	6.7572	1.7952		7.2700	5.6334	6.4579	2.5691	3.1264	2.5522
H16	3.9977	3.5724	5.4131	2.2154	6.2557	1.1088	6.5721	3.8805	4.4169	6.0205	5.6304	2.5312	2.5691	5.9798	7.2700		1.8010	1.7988	7.3448	5.7562	7.1367
H17	2.6575	2.8407	4.0005	2.2089	4.6184	1.1083	5.0508	3.1753	3.8833	4.8080	4.2458	2.5683	3.1264	4.2245	5.6334	1.8010		1.7980	5.7562	4.3361	5.7571
H18	3.4603	2.8883	4.5883	2.2171	5.5917	1.1087	6.3194	2.6807	3.8885	5.2851	4.4694	3.1280	2.5522	5.2857	6.4579	1.7988	1.7980		7.1367	5.7571	6.8985
H19	3.9977	5.4131	3.5724	6.2557	2.2154	6.5721	1.1088	6.0205	5.6304	3.8805	4.4169	5.9798	7.2700	2.5312	2.5691	7.3448	5.7562	7.1367		1.8010	1.7988
H20	2.6575	4.0005	2.8407	4.6184	2.2089	5.0508	1.1083	4.8080	4.2458	3.1753	3.8833	4.2245	5.6334	2.5683	3.1264	5.7562	4.3361	5.7571	1.8010		1.7980
H21	3.4603	4.5883	2.8883	5.5917	2.2171	6.3194	1.1087	5.2851	4.4694	2.6807	3.8885	5.2857	6.4579	3.1280	2.5522	7.1367	5.7571	6.8985	1.7988	1.7980

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	107.528	O1	C2	H8	111.344
O1	C2	H9	111.276	O1	C3	C5	107.528
O1	C3	H10	111.344	O1	C3	H11	111.276
C2	O1	C3	106.680	C2	C4	C6	112.354
C2	C4	H12	108.728	C2	C4	H13	108.422
C3	C5	C7	112.354	C3	C5	H14	108.728
C3	C5	H15	108.422	C4	C2	H8	109.864
C4	C2	H9	109.635	C4	C6	H16	110.553
C4	C6	H17	110.070	C4	C6	H18	110.693
C5	C3	H10	109.864	C5	C3	H11	109.635
C5	C7	H19	110.553	C5	C7	H20	110.070
C5	C7	H21	110.693	C6	C4	H12	109.614
C6	C4	H13	109.986	C7	C5	H14	109.614
C7	C5	H15	109.986	H8	C2	H9	107.200
H10	C3	H11	107.200	H12	C4	H13	107.610
H14	C5	H15	107.610	H16	C6	H17	108.644
H16	C6	H18	108.429	H17	C6	H18	108.386
H19	C7	H20	108.644	H19	C7	H21	108.429
H20	C7	H21	108.386

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	O	-0.177
2	C	-0.047
3	C	-0.047
4	C	-0.128
5	C	-0.128
6	C	-0.212
7	C	-0.212
8	H	0.058
9	H	0.059
10	H	0.058
11	H	0.059
12	H	0.073
13	H	0.069
14	H	0.073
15	H	0.069
16	H	0.070
17	H	0.078
18	H	0.068
19	H	0.070
20	H	0.078
21	H	0.068

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	0.887	0.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.139	0.109	0.000
y	0.109	-41.025	0.000
z	0.000	0.000	-42.274

Traceless
	x	y	z
x	-1.490	0.109	0.000
y	0.109	1.682	0.000
z	0.000	0.000	-0.192

Polar
3z²-r²	-0.384
x²-y²	-2.114
xy	0.109
xz	0.000
yz	0.000

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

	x	y	z
x	4.992	-0.278	0.000
y	-0.278	7.085	0.000
z	0.000	0.000	5.240

<r²> (average value of r²) Å²

<r²>	363.074
(<r²>)^1/2	19.054

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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