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 HF/LANL2DZ

	hartrees
Energy at 0K	-310.125771
Energy at 298.15K	-310.141598
HF Energy	-310.125771
Nuclear repulsion energy	312.897600

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	2949	119.39
2	A₁	3230	2907	51.86
3	A₁	3191	2872	110.94
4	A₁	3181	2862	65.30
5	A₁	1680	1512	2.81
6	A₁	1658	1492	13.48
7	A₁	1648	1483	0.48
8	A₁	1593	1434	0.29
9	A₁	1568	1411	3.32
10	A₁	1485	1336	3.25
11	A₁	1272	1145	0.01
12	A₁	1149	1034	4.32
13	A₁	1044	940	21.75
14	A₁	1000	900	9.83
15	A₁	452	407	1.42
16	A₁	331	298	0.25
17	A₁	108	97	0.38
18	A₂	3291	2961	0.00
19	A₂	3257	2931	0.00
20	A₂	3212	2891	0.00
21	A₂	1649	1484	0.00
22	A₂	1435	1291	0.00
23	A₂	1382	1244	0.00
24	A₂	1286	1158	0.00
25	A₂	983	885	0.00
26	A₂	839	755	0.00
27	A₂	242	218	0.00
28	A₂	132	119	0.00
29	A₂	70	63	0.00
30	B₁	3292	2962	259.83
31	B₁	3257	2931	29.48
32	B₁	3217	2895	107.89
33	B₁	1649	1484	19.57
34	B₁	1440	1296	0.25
35	B₁	1389	1250	4.14
36	B₁	1308	1177	8.05
37	B₁	995	896	3.34
38	B₁	842	758	3.85
39	B₁	245	221	0.45
40	B₁	162	146	13.14
41	B₁	53	48	0.74
42	B₂	3277	2949	38.95
43	B₂	3229	2906	1.25
44	B₂	3189	2870	91.94
45	B₂	3170	2853	7.28
46	B₂	1667	1500	8.78
47	B₂	1656	1490	0.10
48	B₂	1647	1482	4.44
49	B₂	1569	1412	14.71
50	B₂	1545	1390	39.80
51	B₂	1469	1322	12.70
52	B₂	1250	1125	151.24
53	B₂	1228	1105	111.17
54	B₂	1130	1017	5.24
55	B₂	970	873	0.82
56	B₂	539	485	7.07
57	B₂	270	243	1.60

Unscaled Zero Point Vibrational Energy (zpe) 45650.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 41080.5 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 HF/LANL2DZ

A	B	C
0.45893	0.02599	0.02528

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.314
C2	0.000	1.221	-0.437
C3	0.000	-1.221	-0.437
C4	0.000	2.387	0.543
C5	0.000	-2.387	0.543
C6	0.000	3.747	-0.173
C7	0.000	-3.747	-0.173
H8	0.880	1.257	-1.077
H9	-0.880	1.257	-1.077
H10	-0.880	-1.257	-1.077
H11	0.880	-1.257	-1.077
H12	0.871	2.300	1.183
H13	-0.871	2.300	1.183
H14	-0.871	-2.300	1.183
H15	0.871	-2.300	1.183
H16	0.000	4.561	0.544
H17	-0.878	3.862	-0.802
H18	0.878	3.862	-0.802
H19	0.000	-4.561	0.544
H20	0.878	-3.862	-0.802
H21	-0.878	-3.862	-0.802

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		1.4337	1.4337	2.3983	2.3983	3.7790	3.7790	2.0713	2.0713	2.0713	2.0713	2.6084	2.6084	2.6084	2.6084	4.5666	4.1148	4.1148	4.5666	4.1148	4.1148
C2	1.4337		2.4419	1.5238	3.7391	2.5402	4.9754	1.0886	1.0886	2.7066	2.7066	2.1324	2.1324	3.9726	3.9726	3.4810	2.8069	2.8069	5.8644	5.1711	5.1711
C3	1.4337	2.4419		3.7391	1.5238	4.9754	2.5402	2.7066	2.7066	1.0886	1.0886	3.9726	3.9726	2.1324	2.1324	5.8644	5.1711	5.1711	3.4810	2.8069	2.8069
C4	2.3983	1.5238	3.7391		4.7747	1.5373	6.1765	2.1625	2.1625	4.0845	4.0845	1.0837	1.0837	4.8104	4.8104	2.1735	2.1807	2.1807	6.9481	6.4525	6.4525
C5	2.3983	3.7391	1.5238	4.7747		6.1765	1.5373	4.0845	4.0845	2.1625	2.1625	4.8104	4.8104	1.0837	1.0837	6.9481	6.4525	6.4525	2.1735	2.1807	2.1807
C6	3.7790	2.5402	4.9754	1.5373	6.1765		7.4949	2.7914	2.7914	5.1613	5.1613	2.1659	2.1659	6.2587	6.2587	1.0843	1.0860	1.0860	8.3391	7.6856	7.6856
C7	3.7790	4.9754	2.5402	6.1765	1.5373	7.4949		5.1613	5.1613	2.7914	2.7914	6.2587	6.2587	2.1659	2.1659	8.3391	7.6856	7.6856	1.0843	1.0860	1.0860
H8	2.0713	1.0886	2.7066	2.1625	4.0845	2.7914	5.1613		1.7602	3.0695	2.5146	2.4887	3.0428	4.5637	4.2145	3.7834	3.1544	2.6191	6.1034	5.1266	5.4197
H9	2.0713	1.0886	2.7066	2.1625	4.0845	2.7914	5.1613	1.7602		2.5146	3.0695	3.0428	2.4887	4.2145	4.5637	3.7834	2.6191	3.1544	6.1034	5.4197	5.1266
H10	2.0713	2.7066	1.0886	4.0845	2.1625	5.1613	2.7914	3.0695	2.5146		1.7602	4.5637	4.2145	2.4887	3.0428	6.1034	5.1266	5.4197	3.7834	3.1544	2.6191
H11	2.0713	2.7066	1.0886	4.0845	2.1625	5.1613	2.7914	2.5146	3.0695	1.7602		4.2145	4.5637	3.0428	2.4887	6.1034	5.4197	5.1266	3.7834	2.6191	3.1544
H12	2.6084	2.1324	3.9726	1.0837	4.8104	2.1659	6.2587	2.4887	3.0428	4.5637	4.2145		1.7412	4.9190	4.6005	2.5052	3.0718	2.5256	6.9455	6.4740	6.7060
H13	2.6084	2.1324	3.9726	1.0837	4.8104	2.1659	6.2587	3.0428	2.4887	4.2145	4.5637	1.7412		4.6005	4.9190	2.5052	2.5256	3.0718	6.9455	6.7060	6.4740
H14	2.6084	3.9726	2.1324	4.8104	1.0837	6.2587	2.1659	4.5637	4.2145	2.4887	3.0428	4.9190	4.6005		1.7412	6.9455	6.4740	6.7060	2.5052	3.0718	2.5256
H15	2.6084	3.9726	2.1324	4.8104	1.0837	6.2587	2.1659	4.2145	4.5637	3.0428	2.4887	4.6005	4.9190	1.7412		6.9455	6.7060	6.4740	2.5052	2.5256	3.0718
H16	4.5666	3.4810	5.8644	2.1735	6.9481	1.0843	8.3391	3.7834	3.7834	6.1034	6.1034	2.5052	2.5052	6.9455	6.9455		1.7524	1.7524	9.1216	8.5747	8.5747
H17	4.1148	2.8069	5.1711	2.1807	6.4525	1.0860	7.6856	3.1544	2.6191	5.1266	5.4197	3.0718	2.5256	6.4740	6.7060	1.7524		1.7558	8.5747	7.9210	7.7239
H18	4.1148	2.8069	5.1711	2.1807	6.4525	1.0860	7.6856	2.6191	3.1544	5.4197	5.1266	2.5256	3.0718	6.7060	6.4740	1.7524	1.7558		8.5747	7.7239	7.9210
H19	4.5666	5.8644	3.4810	6.9481	2.1735	8.3391	1.0843	6.1034	6.1034	3.7834	3.7834	6.9455	6.9455	2.5052	2.5052	9.1216	8.5747	8.5747		1.7524	1.7524
H20	4.1148	5.1711	2.8069	6.4525	2.1807	7.6856	1.0860	5.1266	5.4197	3.1544	2.6191	6.4740	6.7060	3.0718	2.5256	8.5747	7.9210	7.7239	1.7524		1.7558
H21	4.1148	5.1711	2.8069	6.4525	2.1807	7.6856	1.0860	5.4197	5.1266	2.6191	3.1544	6.7060	6.4740	2.5256	3.0718	8.5747	7.7239	7.9210	1.7524	1.7558

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	108.337	O1	C2	H8	109.658
O1	C2	H9	109.658	O1	C3	C5	108.337
O1	C3	H10	109.658	O1	C3	H11	109.658
C2	O1	C3	116.780	C2	C4	C6	112.167
C2	C4	H12	108.555	C2	C4	H13	108.555
C3	C5	C7	112.167	C3	C5	H14	108.555
C3	C5	H15	108.555	C4	C2	H8	110.641
C4	C2	H9	110.641	C4	C6	H16	110.820
C4	C6	H17	111.298	C4	C6	H18	111.298
C5	C3	H10	110.641	C5	C3	H11	110.641
C5	C7	H19	110.820	C5	C7	H20	111.298
C5	C7	H21	111.298	C6	C4	H12	110.250
C6	C4	H13	110.250	C7	C5	H14	110.250
C7	C5	H15	110.250	H8	C2	H9	107.899
H10	C3	H11	107.899	H12	C4	H13	106.900
H14	C5	H15	106.900	H16	C6	H17	107.691
H16	C6	H18	107.691	H17	C6	H18	107.876
H19	C7	H20	107.691	H19	C7	H21	107.691
H20	C7	H21	107.876

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.524
2	C	-0.024
3	C	-0.024
4	C	-0.288
5	C	-0.288
6	C	-0.563
7	C	-0.563
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.171
13	H	0.171
14	H	0.171
15	H	0.171
16	H	0.185
17	H	0.164
18	H	0.164
19	H	0.185
20	H	0.164
21	H	0.164

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	-1.604	1.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.038	0.000	0.000
y	0.000	-43.847	0.000
z	0.000	0.000	-47.419

Traceless
	x	y	z
x	-0.405	0.000	0.000
y	0.000	2.881	0.000
z	0.000	0.000	-2.477

Polar
3z²-r²	-4.954
x²-y²	-2.191
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	8.359	0.000	0.000
y	0.000	11.642	0.000
z	0.000	0.000	8.606

<r²> (average value of r²) Å²

<r²>	441.733
(<r²>)^1/2	21.017

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-310.125440
Energy at 298.15K	-310.141476
HF Energy	-310.125440
Nuclear repulsion energy	323.383485

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	2975	29.27
2	A	3272	2944	126.02
3	A	3254	2928	1.87
4	A	3221	2899	26.99
5	A	3208	2887	9.40
6	A	3190	2871	26.63
7	A	3181	2862	111.39
8	A	1677	1509	3.06
9	A	1657	1491	7.76
10	A	1643	1478	5.63
11	A	1637	1473	0.26
12	A	1588	1429	1.46
13	A	1561	1405	3.01
14	A	1527	1374	0.00
15	A	1430	1287	1.20
16	A	1381	1243	0.00
17	A	1289	1160	3.28
18	A	1245	1121	9.09
19	A	1178	1060	7.72
20	A	1030	927	1.64
21	A	999	899	18.45
22	A	958	862	1.66
23	A	822	740	0.72
24	A	503	452	0.00
25	A	348	313	0.56
26	A	274	247	0.66
27	A	165	149	0.22
28	A	113	102	0.10
29	A	44	39	0.00
30	B	3306	2975	93.06
31	B	3272	2945	109.34
32	B	3254	2928	48.39
33	B	3224	2901	170.77
34	B	3208	2887	99.01
35	B	3190	2871	87.44
36	B	3171	2853	2.29
37	B	1664	1498	3.62
38	B	1657	1491	12.18
39	B	1643	1478	12.72
40	B	1636	1473	4.68
41	B	1564	1407	16.27
42	B	1530	1377	24.45
43	B	1524	1371	30.49
44	B	1423	1281	2.76
45	B	1390	1251	9.25
46	B	1290	1161	8.68
47	B	1253	1127	146.34
48	B	1215	1093	43.40
49	B	1118	1006	60.63
50	B	1026	924	1.20
51	B	937	843	0.41
52	B	868	781	2.48
53	B	525	473	2.40
54	B	341	306	1.24
55	B	230	207	2.85
56	B	170	153	11.13
57	B	74	66	3.28

Unscaled Zero Point Vibrational Energy (zpe) 45699.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 41125.3 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 HF/LANL2DZ

A	B	C
0.17434	0.03663	0.03483

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.159
C2	0.021	1.221	0.912
C3	-0.021	-1.221	0.912
C4	0.000	2.395	-0.061
C5	0.000	-2.395	-0.061
C6	-1.290	2.465	-0.891
C7	1.290	-2.465	-0.891
H8	-0.843	1.256	1.575
H9	0.918	1.250	1.527
H10	0.843	-1.256	1.575
H11	-0.918	-1.250	1.527
H12	0.856	2.308	-0.720
H13	0.124	3.313	0.508
H14	-0.856	-2.308	-0.720
H15	-0.124	-3.313	0.508
H16	-1.264	3.307	-1.575
H17	-1.419	1.559	-1.468
H18	-2.160	2.585	-0.250
H19	1.264	-3.307	-1.575
H20	1.419	-1.559	-1.468
H21	2.160	-2.585	-0.250

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		1.4346	1.4346	2.4052	2.4052	2.9739	2.9739	2.0713	2.0678	2.0713	2.0678	2.6144	3.3335	2.6144	3.3335	3.9422	2.6636	3.3932	3.9422	2.6636	3.3932
C2	1.4346		2.4423	1.5250	3.7447	2.5529	4.2952	1.0887	1.0878	2.6926	2.7141	2.1319	2.1330	3.9862	4.5541	3.4910	2.8027	2.8225	5.3135	3.9181	4.5179
C3	1.4346	2.4423		3.7447	1.5250	4.2952	2.5529	2.6926	2.7141	1.0887	1.0878	3.9862	4.5541	2.1319	2.1330	5.3135	3.9181	4.5179	3.4910	2.8027	2.8225
C4	2.4052	1.5250	3.7447		4.7901	1.5359	5.0964	2.1637	2.1616	4.0884	4.0807	1.0843	1.0870	4.8259	5.7376	2.1729	2.1667	2.1764	6.0334	4.4306	5.4314
C5	2.4052	3.7447	1.5250	4.7901		5.0964	1.5359	4.0884	4.0807	2.1637	2.1616	4.8259	5.7376	1.0843	1.0870	6.0334	4.4306	5.4314	2.1729	2.1667	2.1764
C6	2.9739	2.5529	4.2952	1.5359	5.0964		5.5645	2.7821	3.4922	4.9471	4.4483	2.1593	2.1625	4.7959	6.0582	1.0852	1.0820	1.0865	6.3486	4.8856	6.1493
C7	2.9739	4.2952	2.5529	5.0964	1.5359	5.5645		4.9471	4.4483	2.7821	3.4922	4.7959	6.0582	2.1593	2.1625	6.3486	4.8856	6.1493	1.0852	1.0820	1.0865
H8	2.0713	1.0887	2.6926	2.1637	4.0884	2.7821	4.9471		1.7612	3.0251	2.5081	3.0430	2.5103	4.2391	4.7464	3.7819	3.1117	2.6136	5.9310	4.7223	5.2055
H9	2.0678	1.0878	2.7141	2.1616	4.0807	3.4922	4.4483	1.7612		2.5081	3.1023	2.4841	2.4333	4.5674	4.7903	4.3138	3.8115	3.7961	5.5236	4.1370	4.4057
H10	2.0713	2.6926	1.0887	4.0884	2.1637	4.9471	2.7821	3.0251	2.5081		1.7612	4.2391	4.7464	3.0430	2.5103	5.9310	4.7223	5.2055	3.7819	3.1117	2.6136
H11	2.0678	2.7141	1.0878	4.0807	2.1616	4.4483	3.4922	2.5081	3.1023	1.7612		4.5674	4.7903	2.4841	2.4333	5.5236	4.1370	4.4057	4.3138	3.8115	3.7961
H12	2.6144	2.1319	3.9862	1.0843	4.8259	2.1593	4.7959	3.0430	2.4841	4.2391	4.5674		1.7478	4.9241	5.8367	2.4947	2.5102	3.0651	5.6944	3.9791	5.0855
H13	3.3335	2.1330	4.5541	1.0870	5.7376	2.1625	6.0582	2.5103	2.4333	4.7464	4.7903	1.7478		5.8367	6.6304	2.5031	3.0601	2.5141	7.0328	5.4148	6.2852
H14	2.6144	3.9862	2.1319	4.8259	1.0843	4.7959	2.1593	4.2391	4.5674	3.0430	2.4841	4.9241	5.8367		1.7478	5.6944	3.9791	5.0855	2.4947	2.5102	3.0651
H15	3.3335	4.5541	2.1330	5.7376	1.0870	6.0582	2.1625	4.7464	4.7903	2.5103	2.4333	5.8367	6.6304	1.7478		7.0328	5.4148	6.2852	2.5031	3.0601	2.5141
H16	3.9422	3.4910	5.3135	2.1729	6.0334	1.0852	6.3486	3.7819	4.3138	5.9310	5.5236	2.4947	2.5031	5.6944	7.0328		1.7580	1.7547	7.0802	5.5577	6.9417
H17	2.6636	2.8027	3.9181	2.1667	4.4306	1.0820	4.8856	3.1117	3.8115	4.7223	4.1370	2.5102	3.0601	3.9791	5.4148	1.7580		1.7560	5.5577	4.2168	5.6094
H18	3.3932	2.8225	4.5179	2.1764	5.4314	1.0865	6.1493	2.6136	3.7961	5.2055	4.4057	3.0651	2.5141	5.0855	6.2852	1.7547	1.7560		6.9417	5.6094	6.7368
H19	3.9422	5.3135	3.4910	6.0334	2.1729	6.3486	1.0852	5.9310	5.5236	3.7819	4.3138	5.6944	7.0328	2.4947	2.5031	7.0802	5.5577	6.9417		1.7580	1.7547
H20	2.6636	3.9181	2.8027	4.4306	2.1667	4.8856	1.0820	4.7223	4.1370	3.1117	3.8115	3.9791	5.4148	2.5102	3.0601	5.5577	4.2168	5.6094	1.7580		1.7560
H21	3.3932	4.5179	2.8225	5.4314	2.1764	6.1493	1.0865	5.2055	4.4057	2.6136	3.7961	5.0855	6.2852	3.0651	2.5141	6.9417	5.6094	6.7368	1.7547	1.7560

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	108.677	O1	C2	H8	109.585
O1	C2	H9	109.356	O1	C3	C5	108.677
O1	C3	H10	109.585	O1	C3	H11	109.356
C2	O1	C3	116.692	C2	C4	C6	113.035
C2	C4	H12	108.397	C2	C4	H13	108.332
C3	C5	C7	113.035	C3	C5	H14	108.397
C3	C5	H15	108.332	C4	C2	H8	110.644
C4	C2	H9	110.533	C4	C6	H16	110.822
C4	C6	H17	110.522	C4	C6	H18	111.021
C5	C3	H10	110.644	C5	C3	H11	110.533
C5	C7	H19	110.822	C5	C7	H20	110.522
C5	C7	H21	111.021	C6	C4	H12	109.792
C6	C4	H13	109.893	C7	C5	H14	109.792
C7	C5	H15	109.893	H8	C2	H9	108.032
H10	C3	H11	108.032	H12	C4	H13	107.207
H14	C5	H15	107.207	H16	C6	H17	108.422
H16	C6	H18	107.800	H17	C6	H18	108.147
H19	C7	H20	108.422	H19	C7	H21	107.800
H20	C7	H21	108.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.534
2	C	-0.032
3	C	-0.032
4	C	-0.283
5	C	-0.283
6	C	-0.555
7	C	-0.555
8	H	0.140
9	H	0.155
10	H	0.140
11	H	0.155
12	H	0.168
13	H	0.145
14	H	0.168
15	H	0.145
16	H	0.170
17	H	0.205
18	H	0.153
19	H	0.170
20	H	0.205
21	H	0.153

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	1.645	1.645
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.150	0.580	0.000
y	0.580	-43.995	0.000
z	0.000	0.000	-45.428

Traceless
	x	y	z
x	-2.439	0.580	0.000
y	0.580	2.294	0.000
z	0.000	0.000	0.145

Polar
3z²-r²	0.290
x²-y²	-3.155
xy	0.580
xz	0.000
yz	0.000

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

	x	y	z
x	8.777	-0.381	0.000
y	-0.381	10.648	0.000
z	0.000	0.000	8.899

<r²> (average value of r²) Å²

<r²>	348.523
(<r²>)^1/2	18.669

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

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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