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 QCISD/6-311G**

	hartrees
Energy at 0K	-311.491748
Energy at 298.15K	-311.507309
HF Energy	-310.293629
Nuclear repulsion energy	314.509222

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	2984	50.17
2	A₁	3067	2926	44.29
3	A₁	3047	2907	22.49
4	A₁	2990	2853	86.13
5	A₁	1564	1493	0.73
6	A₁	1533	1463	6.11
7	A₁	1517	1448	0.07
8	A₁	1490	1421	0.46
9	A₁	1442	1376	1.37
10	A₁	1363	1300	1.73
11	A₁	1200	1145	3.57
12	A₁	1095	1045	9.57
13	A₁	1036	988	15.04
14	A₁	939	896	5.30
15	A₁	442	422	0.77
16	A₁	322	308	0.30
17	A₁	105	100	0.09
18	A₂	3124	2980	0.00
19	A₂	3101	2959	0.00
20	A₂	3014	2876	0.00
21	A₂	1522	1452	0.00
22	A₂	1332	1271	0.00
23	A₂	1289	1230	0.00
24	A₂	1204	1148	0.00
25	A₂	909	867	0.00
26	A₂	778	742	0.00
27	A₂	234	223	0.00
28	A₂	128	122	0.00
29	A₂	61	58	0.00
30	B₁	3124	2981	140.77
31	B₁	3101	2959	0.38
32	B₁	3014	2876	103.03
33	B₁	1522	1452	12.14
34	B₁	1336	1274	1.64
35	B₁	1299	1239	3.36
36	B₁	1228	1172	6.21
37	B₁	923	881	3.27
38	B₁	782	746	1.05
39	B₁	240	229	0.37
40	B₁	152	145	5.34
41	B₁	55	52	0.15
42	B₂	3128	2984	24.16
43	B₂	3066	2925	1.50
44	B₂	3047	2907	39.07
45	B₂	2979	2842	11.14
46	B₂	1545	1475	9.36
47	B₂	1531	1461	1.69
48	B₂	1517	1447	1.02
49	B₂	1448	1382	29.68
50	B₂	1439	1373	21.26
51	B₂	1346	1285	17.68
52	B₂	1201	1145	217.08
53	B₂	1146	1094	1.93
54	B₂	1076	1027	1.01
55	B₂	914	872	0.59
56	B₂	520	497	5.16
57	B₂	253	242	0.73

Unscaled Zero Point Vibrational Energy (zpe) 42952.8 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 40981.3 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 QCISD/6-311G**

A	B	C
0.44921	0.02657	0.02582

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.402
C2	0.000	1.172	-0.387
C3	0.000	-1.172	-0.387
C4	0.000	2.383	0.536
C5	0.000	-2.383	0.536
C6	0.000	3.701	-0.244
C7	0.000	-3.701	-0.244
H8	0.890	1.192	-1.040
H9	-0.890	1.192	-1.040
H10	-0.890	-1.192	-1.040
H11	0.890	-1.192	-1.040
H12	0.883	2.323	1.185
H13	-0.883	2.323	1.185
H14	-0.883	-2.323	1.185
H15	0.883	-2.323	1.185
H16	0.000	4.561	0.436
H17	-0.887	3.779	-0.885
H18	0.887	3.779	-0.885
H19	0.000	-4.561	0.436
H20	0.887	-3.779	-0.885
H21	-0.887	-3.779	-0.885

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		1.4126	1.4126	2.3864	2.3864	3.7571	3.7571	2.0718	2.0718	2.0718	2.0718	2.6052	2.6052	2.6052	2.6052	4.5607	4.0894	4.0894	4.5607	4.0894	4.0894
C2	1.4126		2.3440	1.5225	3.6725	2.5333	4.8754	1.1043	1.1043	2.6095	2.6095	2.1386	2.1386	3.9321	3.9321	3.4870	2.7985	2.7985	5.7913	5.0544	5.0544
C3	1.4126	2.3440		3.6725	1.5225	4.8754	2.5333	2.6095	2.6095	1.1043	1.1043	3.9321	3.9321	2.1386	2.1386	5.7913	5.0544	5.0544	3.4870	2.7985	2.7985
C4	2.3864	1.5225	3.6725		4.7651	1.5322	6.1336	2.1665	2.1665	4.0072	4.0072	1.0969	1.0969	4.8309	4.8309	2.1803	2.1810	2.1810	6.9438	6.3853	6.3853
C5	2.3864	3.6725	1.5225	4.7651		6.1336	1.5322	4.0072	4.0072	2.1665	2.1665	4.8309	4.8309	1.0969	1.0969	6.9438	6.3853	6.3853	2.1803	2.1810	2.1810
C6	3.7571	2.5333	4.8754	1.5322	6.1336		7.4026	2.7787	2.7787	5.0373	5.0373	2.1728	2.1728	6.2535	6.2535	1.0955	1.0972	1.0972	8.2897	7.5600	7.5600
C7	3.7571	4.8754	2.5333	6.1336	1.5322	7.4026		5.0373	5.0373	2.7787	2.7787	6.2535	6.2535	2.1728	2.1728	8.2897	7.5600	7.5600	1.0955	1.0972	1.0972
H8	2.0718	1.1043	2.6095	2.1665	4.0072	2.7787	5.0373		1.7808	2.9763	2.3847	2.4955	3.0611	4.5219	4.1599	3.7835	3.1423	2.5913	6.0055	4.9738	5.2819
H9	2.0718	1.1043	2.6095	2.1665	4.0072	2.7787	5.0373	1.7808		2.3847	2.9763	3.0611	2.4955	4.1599	4.5219	3.7835	2.5913	3.1423	6.0055	5.2819	4.9738
H10	2.0718	2.6095	1.1043	4.0072	2.1665	5.0373	2.7787	2.9763	2.3847		1.7808	4.5219	4.1599	2.4955	3.0611	6.0055	4.9738	5.2819	3.7835	3.1423	2.5913
H11	2.0718	2.6095	1.1043	4.0072	2.1665	5.0373	2.7787	2.3847	2.9763	1.7808		4.1599	4.5219	3.0611	2.4955	6.0055	5.2819	4.9738	3.7835	2.5913	3.1423
H12	2.6052	2.1386	3.9321	1.0969	4.8309	2.1728	6.2535	2.4955	3.0611	4.5219	4.1599		1.7651	4.9692	4.6451	2.5197	3.0881	2.5309	6.9798	6.4431	6.6817
H13	2.6052	2.1386	3.9321	1.0969	4.8309	2.1728	6.2535	3.0611	2.4955	4.1599	4.5219	1.7651		4.6451	4.9692	2.5197	2.5309	3.0881	6.9798	6.6817	6.4431
H14	2.6052	3.9321	2.1386	4.8309	1.0969	6.2535	2.1728	4.5219	4.1599	2.4955	3.0611	4.9692	4.6451		1.7651	6.9798	6.4431	6.6817	2.5197	3.0881	2.5309
H15	2.6052	3.9321	2.1386	4.8309	1.0969	6.2535	2.1728	4.1599	4.5219	3.0611	2.4955	4.6451	4.9692	1.7651		6.9798	6.6817	6.4431	2.5197	2.5309	3.0881
H16	4.5607	3.4870	5.7913	2.1803	6.9438	1.0955	8.2897	3.7835	3.7835	6.0055	6.0055	2.5197	2.5197	6.9798	6.9798		1.7724	1.7724	9.1211	8.4900	8.4900
H17	4.0894	2.7985	5.0544	2.1810	6.3853	1.0972	7.5600	3.1423	2.5913	4.9738	5.2819	3.0881	2.5309	6.4431	6.6817	1.7724		1.7739	8.4900	7.7635	7.5581
H18	4.0894	2.7985	5.0544	2.1810	6.3853	1.0972	7.5600	2.5913	3.1423	5.2819	4.9738	2.5309	3.0881	6.6817	6.4431	1.7724	1.7739		8.4900	7.5581	7.7635
H19	4.5607	5.7913	3.4870	6.9438	2.1803	8.2897	1.0955	6.0055	6.0055	3.7835	3.7835	6.9798	6.9798	2.5197	2.5197	9.1211	8.4900	8.4900		1.7724	1.7724
H20	4.0894	5.0544	2.7985	6.3853	2.1810	7.5600	1.0972	4.9738	5.2819	3.1423	2.5913	6.4431	6.6817	3.0881	2.5309	8.4900	7.7635	7.5581	1.7724		1.7739
H21	4.0894	5.0544	2.7985	6.3853	2.1810	7.5600	1.0972	5.2819	4.9738	2.5913	3.1423	6.6817	6.4431	2.5309	3.0881	8.4900	7.5581	7.7635	1.7724	1.7739

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	108.734	O1	C2	H8	110.206
O1	C2	H9	110.206	O1	C3	C5	108.734
O1	C3	H10	110.206	O1	C3	H11	110.206
C2	O1	C3	112.132	C2	C4	C6	112.063
C2	C4	H12	108.367	C2	C4	H13	108.367
C3	C5	C7	112.063	C3	C5	H14	108.367
C3	C5	H15	108.367	C4	C2	H8	110.114
C4	C2	H9	110.114	C4	C6	H16	111.057
C4	C6	H17	111.008	C4	C6	H18	111.008
C5	C3	H10	110.114	C5	C3	H11	110.114
C5	C7	H19	111.057	C5	C7	H20	111.008
C5	C7	H21	111.008	C6	C4	H12	110.373
C6	C4	H13	110.373	C7	C5	H14	110.373
C7	C5	H15	110.373	H8	C2	H9	107.464
H10	C3	H11	107.464	H12	C4	H13	107.139
H14	C5	H15	107.139	H16	C6	H17	107.869
H16	C6	H18	107.869	H17	C6	H18	107.885
H19	C7	H20	107.869	H19	C7	H21	107.869
H20	C7	H21	107.885

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-311.493562
Energy at 298.15K	-311.509405
HF Energy	-310.294043
Nuclear repulsion energy	325.413230

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3003	9.28
2	A	3120	2977	65.99
3	A	3097	2955	8.38
4	A	3057	2917	3.96
5	A	3050	2910	7.73
6	A	3022	2883	5.18
7	A	2992	2855	92.26
8	A	1560	1489	1.72
9	A	1533	1462	4.03
10	A	1517	1448	5.37
11	A	1503	1434	0.79
12	A	1481	1413	2.02
13	A	1442	1376	1.44
14	A	1402	1338	0.22
15	A	1333	1272	2.30
16	A	1294	1235	0.06
17	A	1209	1153	7.65
18	A	1169	1115	9.24
19	A	1112	1061	6.27
20	A	977	932	9.02
21	A	935	893	4.53
22	A	921	878	0.26
23	A	767	732	0.68
24	A	487	465	0.02
25	A	338	323	0.31
26	A	276	263	0.34
27	A	163	155	0.04
28	A	116	111	0.01
29	A	44	42	0.00
30	B	3147	3002	53.29
31	B	3120	2977	36.41
32	B	3097	2955	31.62
33	B	3057	2917	68.67
34	B	3050	2910	65.39
35	B	3021	2883	89.42
36	B	2982	2845	10.22
37	B	1539	1468	5.11
38	B	1531	1461	9.06
39	B	1517	1447	7.63
40	B	1503	1434	2.72
41	B	1442	1376	13.27
42	B	1432	1367	43.80
43	B	1397	1333	15.45
44	B	1325	1264	3.29
45	B	1305	1245	6.33
46	B	1212	1156	53.47
47	B	1197	1142	113.43
48	B	1132	1080	13.65
49	B	1046	998	28.75
50	B	950	906	1.05
51	B	899	858	0.09
52	B	798	762	0.61
53	B	507	484	1.65
54	B	325	310	0.35
55	B	234	223	2.77
56	B	167	160	4.27
57	B	77	74	1.20

Unscaled Zero Point Vibrational Energy (zpe) 43036.9 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 41061.5 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 QCISD/6-311G**

A	B	C
0.17805	0.03741	0.03566

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.104
C2	0.033	1.173	0.892
C3	-0.033	-1.173	0.892
C4	0.000	2.382	-0.035
C5	0.000	-2.382	-0.035
C6	-1.278	2.440	-0.878
C7	1.278	-2.440	-0.878
H8	-0.836	1.196	1.573
H9	0.946	1.187	1.511
H10	0.836	-1.196	1.573
H11	-0.946	-1.187	1.511
H12	0.881	2.343	-0.688
H13	0.090	3.287	0.581
H14	-0.881	-2.343	-0.688
H15	-0.090	-3.287	0.581
H16	-1.282	3.321	-1.530
H17	-1.365	1.545	-1.501
H18	-2.164	2.491	-0.232
H19	1.282	-3.321	-1.530
H20	1.365	-1.545	-1.501
H21	2.164	-2.491	-0.232

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		1.4138	1.4138	2.3859	2.3859	2.9238	2.9238	2.0702	2.0696	2.0702	2.0696	2.6257	3.3227	2.6257	3.3227	3.9164	2.6124	3.3168	3.9164	2.6124	3.3168
C2	1.4138		2.3479	1.5232	3.6743	2.5406	4.2112	1.1046	1.1031	2.5923	2.6292	2.1407	2.1371	3.9622	4.4731	3.4933	2.7961	2.7976	5.2554	3.8582	4.3853
C3	1.4138	2.3479		3.6743	1.5232	4.2112	2.5406	2.5923	2.6292	1.1046	1.1031	3.9622	4.4731	2.1407	2.1371	5.2554	3.8582	4.3853	3.4933	2.7961	2.7976
C4	2.3859	1.5232	3.6743		4.7636	1.5321	5.0586	2.1660	2.1714	4.0102	4.0024	1.0975	1.0985	4.8506	5.7029	2.1812	2.1709	2.1755	6.0329	4.4077	5.3355
C5	2.3859	3.6743	1.5232	4.7636		5.0586	1.5321	4.0102	4.0024	2.1660	2.1714	4.8506	5.7029	1.0975	1.0985	6.0329	4.4077	5.3355	2.1812	2.1709	2.1755
C6	2.9238	2.5406	4.2112	1.5321	5.0586		5.5081	2.7838	3.4964	4.8671	4.3550	2.1698	2.1720	4.8028	6.0277	1.0960	1.0939	1.0977	6.3370	4.8215	6.0479
C7	2.9238	4.2112	2.5406	5.0586	1.5321	5.5081		4.8671	4.3550	2.7838	3.4964	4.8028	6.0277	2.1698	2.1720	6.3370	4.8215	6.0479	1.0960	1.0939	1.0977
H8	2.0702	1.1046	2.5923	2.1660	4.0102	2.7838	4.8671		1.7831	2.9176	2.3854	3.0623	2.4932	4.1995	4.6513	3.7868	3.1385	2.5881	5.8742	4.6691	5.0840
H9	2.0696	1.1031	2.6292	2.1714	4.0024	3.4964	4.3550	1.7831		2.3854	3.0351	2.4858	2.4517	4.5425	4.6853	4.3317	3.8134	3.7962	5.4474	4.0875	4.2481
H10	2.0702	2.5923	1.1046	4.0102	2.1660	4.8671	2.7838	2.9176	2.3854		1.7831	4.1995	4.6513	3.0623	2.4932	5.8742	4.6691	5.0840	3.7868	3.1385	2.5881
H11	2.0696	2.6292	1.1031	4.0024	2.1714	4.3550	3.4964	2.3854	3.0351	1.7831		4.5425	4.6853	2.4858	2.4517	5.4474	4.0875	4.2481	4.3317	3.8134	3.7962
H12	2.6257	2.1407	3.9622	1.0975	4.8506	2.1698	4.8028	3.0623	2.4858	4.1995	4.5425		1.7683	5.0067	5.8525	2.5183	2.5186	3.0826	5.7401	4.0011	5.0224
H13	3.3227	2.1371	4.4731	1.0985	5.7029	2.1720	6.0277	2.4932	2.4517	4.6513	4.6853	1.7683		5.8525	6.5766	2.5170	3.0800	2.5245	7.0382	5.4133	6.1927
H14	2.6257	3.9622	2.1407	4.8506	1.0975	4.8028	2.1698	4.1995	4.5425	3.0623	2.4858	5.0067	5.8525		1.7683	5.7401	4.0011	5.0224	2.5183	2.5186	3.0826
H15	3.3227	4.4731	2.1371	5.7029	1.0985	6.0277	2.1720	4.6513	4.6853	2.4932	2.4517	5.8525	6.5766	1.7683		7.0382	5.4133	6.1927	2.5170	3.0800	2.5245
H16	3.9164	3.4933	5.2554	2.1812	6.0329	1.0960	6.3370	3.7868	4.3317	5.8742	5.4474	2.5183	2.5170	5.7401	7.0382		1.7784	1.7751	7.1191	5.5387	6.8801
H17	2.6124	2.7961	3.8582	2.1709	4.4077	1.0939	4.8215	3.1385	3.8134	4.6691	4.0875	2.5186	3.0800	4.0011	5.4133	1.7784		1.7736	5.5387	4.1225	5.5092
H18	3.3168	2.7976	4.3853	2.1755	5.3355	1.0977	6.0479	2.5881	3.7962	5.0840	4.2481	3.0826	2.5245	5.0224	6.1927	1.7751	1.7736		6.8801	5.5092	6.5995
H19	3.9164	5.2554	3.4933	6.0329	2.1812	6.3370	1.0960	5.8742	5.4474	3.7868	4.3317	5.7401	7.0382	2.5183	2.5170	7.1191	5.5387	6.8801		1.7784	1.7751
H20	2.6124	3.8582	2.7961	4.4077	2.1709	4.8215	1.0939	4.6691	4.0875	3.1385	3.8134	4.0011	5.4133	2.5186	3.0800	5.5387	4.1225	5.5092	1.7784		1.7736
H21	3.3168	4.3853	2.7976	5.3355	2.1755	6.0479	1.0977	5.0840	4.2481	2.5881	3.7962	5.0224	6.1927	3.0826	2.5245	6.8801	5.5092	6.5995	1.7751	1.7736

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	108.596	O1	C2	H8	109.969
O1	C2	H9	110.019	O1	C3	C5	108.596
O1	C3	H10	109.969	O1	C3	H11	110.019
C2	O1	C3	112.273	C2	C4	C6	112.517
C2	C4	H12	108.448	C2	C4	H13	108.110
C3	C5	C7	112.517	C3	C5	H14	108.448
C3	C5	H15	108.110	C4	C2	H8	110.001
C4	C2	H9	110.520	C4	C6	H16	111.104
C4	C6	H17	110.411	C4	C6	H18	110.549
C5	C3	H10	110.001	C5	C3	H11	110.520
C5	C7	H19	111.104	C5	C7	H20	110.411
C5	C7	H21	110.549	C6	C4	H12	110.108
C6	C4	H13	110.223	C7	C5	H14	110.108
C7	C5	H15	110.223	H8	C2	H9	107.734
H10	C3	H11	107.734	H12	C4	H13	107.266
H14	C5	H15	107.266	H16	C6	H17	108.602
H16	C6	H18	108.029	H17	C6	H18	108.049
H19	C7	H20	108.602	H19	C7	H21	108.029
H20	C7	H21	108.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: QCISD/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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