CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-275.026432
Energy at 298.15K	-275.043693
HF Energy	-274.284872
Nuclear repulsion energy	303.621675

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2962	55.94
2	A₁	3000	2890	16.23
3	A₁	2989	2880	138.20
4	A₁	2978	2870	18.80
5	A₁	2972	2864	0.05
6	A₁	1567	1510	6.61
7	A₁	1553	1497	1.00
8	A₁	1545	1489	0.06
9	A₁	1541	1485	0.02
10	A₁	1468	1415	2.79
11	A₁	1431	1379	0.77
12	A₁	1365	1316	0.02
13	A₁	1178	1135	0.90
14	A₁	1084	1045	0.45
15	A₁	1000	963	0.02
16	A₁	933	899	1.01
17	A₁	424	409	0.04
18	A₁	304	293	0.00
19	A₁	101	98	0.01
20	A₂	3070	2959	0.00
21	A₂	3026	2916	0.00
22	A₂	3001	2892	0.00
23	A₂	1551	1494	0.00
24	A₂	1358	1309	0.00
25	A₂	1348	1299	0.00
26	A₂	1288	1241	0.00
27	A₂	1055	1017	0.00
28	A₂	879	847	0.00
29	A₂	753	726	0.00
30	A₂	242	233	0.00
31	A₂	138	133	0.00
32	A₂	73	71	0.00
33	B₁	3071	2959	143.46
34	B₁	3038	2928	111.48
35	B₁	3013	2903	0.20
36	B₁	2995	2886	0.05
37	B₁	1551	1494	11.91
38	B₁	1361	1312	0.70
39	B₁	1329	1280	0.22
40	B₁	1261	1216	0.02
41	B₁	972	937	0.64
42	B₁	799	770	1.02
43	B₁	736	709	4.26
44	B₁	244	235	0.00
45	B₁	142	137	0.00
46	B₁	61	59	0.00
47	B₂	3074	2962	36.94
48	B₂	2999	2890	44.33
49	B₂	2987	2878	0.80
50	B₂	2972	2864	0.01
51	B₂	1561	1504	0.58
52	B₂	1548	1492	2.12
53	B₂	1541	1485	0.24
54	B₂	1468	1415	1.97
55	B₂	1429	1377	0.58
56	B₂	1410	1359	1.30
57	B₂	1304	1257	0.37
58	B₂	1115	1074	5.96
59	B₂	1086	1047	0.57
60	B₂	1049	1011	0.03
61	B₂	888	856	1.47
62	B₂	490	472	0.08
63	B₂	249	240	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48017.7 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 46269.9 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/6-31G

A	B	C
0.39380	0.02356	0.02291

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.502
C2	0.000	1.295	-0.350
C3	0.000	-1.295	-0.350
C4	0.000	2.591	0.502
C5	0.000	-2.591	0.502
C6	0.000	3.880	-0.358
C7	0.000	-3.880	-0.358
H8	-0.888	0.000	1.165
H9	0.888	0.000	1.165
H10	-0.887	1.295	-1.013
H11	0.887	1.295	-1.013
H12	0.887	-1.295	-1.013
H13	-0.887	-1.295	-1.013
H14	0.887	2.587	1.165
H15	-0.887	2.587	1.165
H16	-0.887	-2.587	1.165
H17	0.887	-2.587	1.165
H18	0.000	4.783	0.275
H19	0.893	3.917	-1.007
H20	-0.893	3.917	-1.007
H21	0.000	-4.783	0.275
H22	-0.893	-3.917	-1.007
H23	0.893	-3.917	-1.007

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5500	1.5500	2.5905	2.5905	3.9739	3.9739	1.1080	1.1080	2.1821	2.1821	2.1821	2.1821	2.8134	2.8134	2.8134	2.8134	4.7887	4.2913	4.2913	4.7887	4.2913	4.2913
C2	1.5500		2.5897	1.5506	3.9777	2.5849	5.1746	2.1818	2.1818	1.1080	1.1080	2.8171	2.8171	2.1790	2.1790	4.2597	4.2597	3.5440	2.8466	2.8466	6.1103	5.3282	5.3282
C3	1.5500	2.5897		3.9777	1.5506	5.1746	2.5849	2.1818	2.1818	2.8171	2.8171	1.1080	1.1080	4.2597	4.2597	2.1790	2.1790	6.1103	5.3282	5.3282	3.5440	2.8466	2.8466
C4	2.5905	1.5506	3.9777		5.1811	1.5496	6.5272	2.8176	2.8176	2.1821	2.1821	4.2641	4.2641	1.1069	1.1069	5.2941	5.2941	2.2045	2.1982	2.1982	7.3774	6.7394	6.7394
C5	2.5905	3.9777	1.5506	5.1811		6.5272	1.5496	2.8176	2.8176	4.2641	4.2641	2.1821	2.1821	5.2941	5.2941	1.1069	1.1069	7.3774	6.7394	6.7394	2.2045	2.1982	2.1982
C6	3.9739	2.5849	5.1746	1.5496	6.5272		7.7595	4.2615	4.2615	2.8101	2.8101	5.2913	5.2913	2.1855	2.1855	6.7020	6.7020	1.1032	1.1042	1.1042	8.6862	7.8743	7.8743
C7	3.9739	5.1746	2.5849	6.5272	1.5496	7.7595		4.2615	4.2615	5.2913	5.2913	2.8101	2.8101	6.7020	6.7020	2.1855	2.1855	8.6862	7.8743	7.8743	1.1032	1.1042	1.1042
H8	1.1080	2.1818	2.1818	2.8176	2.8176	4.2615	4.2615		1.7751	2.5346	3.0943	3.0943	2.5346	3.1365	2.5865	2.5865	3.1365	4.9458	4.8196	4.4788	4.9458	4.4788	4.8196
H9	1.1080	2.1818	2.1818	2.8176	2.8176	4.2615	4.2615	1.7751		3.0943	2.5346	2.5346	3.0943	2.5865	3.1365	3.1365	2.5865	4.9458	4.4788	4.8196	4.9458	4.8196	4.4788
H10	2.1821	1.1080	2.8171	2.1821	4.2641	2.8101	5.2913	2.5346	3.0943		1.7750	3.1402	2.5904	3.0916	2.5319	4.4509	4.7915	3.8229	3.1689	2.6216	6.2767	5.2121	5.5077
H11	2.1821	1.1080	2.8171	2.1821	4.2641	2.8101	5.2913	3.0943	2.5346	1.7750		2.5904	3.1402	2.5319	3.0916	4.7915	4.4509	3.8229	2.6216	3.1689	6.2767	5.5077	5.2121
H12	2.1821	2.8171	1.1080	4.2641	2.1821	5.2913	2.8101	3.0943	2.5346	3.1402	2.5904		1.7750	4.4509	4.7915	3.0916	2.5319	6.2767	5.2121	5.5077	3.8229	3.1689	2.6216
H13	2.1821	2.8171	1.1080	4.2641	2.1821	5.2913	2.8101	2.5346	3.0943	2.5904	3.1402	1.7750		4.7915	4.4509	2.5319	3.0916	6.2767	5.5077	5.2121	3.8229	2.6216	3.1689
H14	2.8134	2.1790	4.2597	1.1069	5.2941	2.1855	6.7020	3.1365	2.5865	3.0916	2.5319	4.4509	4.7915		1.7733	5.4685	5.1730	2.5305	2.5464	3.1065	7.4761	7.0834	6.8562
H15	2.8134	2.1790	4.2597	1.1069	5.2941	2.1855	6.7020	2.5865	3.1365	2.5319	3.0916	4.7915	4.4509	1.7733		5.1730	5.4685	2.5305	3.1065	2.5464	7.4761	6.8562	7.0834
H16	2.8134	4.2597	2.1790	5.2941	1.1069	6.7020	2.1855	2.5865	3.1365	4.4509	4.7915	3.0916	2.5319	5.4685	5.1730		1.7733	7.4761	7.0834	6.8562	2.5305	2.5464	3.1065
H17	2.8134	4.2597	2.1790	5.2941	1.1069	6.7020	2.1855	3.1365	2.5865	4.7915	4.4509	2.5319	3.0916	5.1730	5.4685	1.7733		7.4761	6.8562	7.0834	2.5305	3.1065	2.5464
H18	4.7887	3.5440	6.1103	2.2045	7.3774	1.1032	8.6862	4.9458	4.9458	3.8229	3.8229	6.2767	6.2767	2.5305	2.5305	7.4761	7.4761		1.7862	1.7862	9.5667	8.8393	8.8393
H19	4.2913	2.8466	5.3282	2.1982	6.7394	1.1042	7.8743	4.8196	4.4788	3.1689	2.6216	5.2121	5.5077	2.5464	3.1065	7.0834	6.8562	1.7862		1.7854	8.8393	8.0346	7.8337
H20	4.2913	2.8466	5.3282	2.1982	6.7394	1.1042	7.8743	4.4788	4.8196	2.6216	3.1689	5.5077	5.2121	3.1065	2.5464	6.8562	7.0834	1.7862	1.7854		8.8393	7.8337	8.0346
H21	4.7887	6.1103	3.5440	7.3774	2.2045	8.6862	1.1032	4.9458	4.9458	6.2767	6.2767	3.8229	3.8229	7.4761	7.4761	2.5305	2.5305	9.5667	8.8393	8.8393		1.7862	1.7862
H22	4.2913	5.3282	2.8466	6.7394	2.1982	7.8743	1.1042	4.4788	4.8196	5.2121	5.5077	3.1689	2.6216	7.0834	6.8562	2.5464	3.1065	8.8393	8.0346	7.8337	1.7862		1.7854
H23	4.2913	5.3282	2.8466	6.7394	2.1982	7.8743	1.1042	4.8196	4.4788	5.5077	5.2121	2.6216	3.1689	6.8562	7.0834	3.1065	2.5464	8.8393	7.8337	8.0346	1.7862	1.7854

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.332	C1	C2	H10	109.230
C1	C2	H11	109.230	C1	C3	C5	113.332
C1	C3	H12	109.230	C1	C3	H13	109.230
C2	C1	C3	113.310	C2	C1	H8	109.211
C2	C1	H9	109.211	C2	C4	C6	112.976
C2	C4	H14	109.015	C2	C4	H15	109.015
C3	C1	H8	109.211	C3	C1	H9	109.211
C3	C5	C7	112.976	C3	C5	H16	109.015
C3	C5	H17	109.015	C4	C2	H10	109.185
C4	C2	H11	109.185	C4	C6	H18	111.291
C4	C6	H19	110.731	C4	C6	H20	110.731
C5	C3	H12	109.185	C5	C3	H13	109.185
C5	C7	H21	111.291	C5	C7	H22	110.731
C5	C7	H23	110.731	C6	C4	H14	109.583
C6	C4	H15	109.583	C7	C5	H16	109.583
C7	C5	H17	109.583	H8	C1	H9	106.459
H10	C2	H11	106.447	H12	C3	H13	106.447
H14	C4	H15	106.456	H16	C5	H17	106.456
H18	C6	H19	108.033	H18	C6	H20	108.033
H19	C6	H20	107.892	H21	C7	H22	108.033
H21	C7	H23	108.033	H22	C7	H23	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at QCISD/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.293
2	C	-0.287
3	C	-0.287
4	C	-0.297
5	C	-0.297
6	C	-0.450
7	C	-0.450
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.146
14	H	0.148
15	H	0.148
16	H	0.148
17	H	0.148
18	H	0.151
19	H	0.148
20	H	0.148
21	H	0.151
22	H	0.148
23	H	0.148

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: QCISD/6-31G

States and conformations

	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 C7H16 (heptane)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)