CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-275.520992
Energy at 298.15K	-275.538232
HF Energy	-274.448322
Nuclear repulsion energy	306.814353

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	3105	2972	54.46
2	A₁	3030	2901	15.08
3	A₁	3028	2899	151.00
4	A₁	3017	2888	13.49
5	A₁	3012	2884	0.07
6	A₁	1546	1480	13.59
7	A₁	1533	1467	1.05
8	A₁	1523	1458	0.22
9	A₁	1520	1455	0.11
10	A₁	1449	1388	4.87
11	A₁	1432	1371	0.00
12	A₁	1334	1277	0.00
13	A₁	1179	1129	0.76
14	A₁	1101	1054	0.78
15	A₁	1027	983	0.00
16	A₁	935	895	1.24
17	A₁	425	407	0.02
18	A₁	307	294	0.00
19	A₁	100	96	0.00
20	A₂	3102	2970	0.00
21	A₂	3066	2935	0.00
22	A₂	3041	2912	0.00
23	A₂	1530	1465	0.00
24	A₂	1359	1301	0.00
25	A₂	1348	1290	0.00
26	A₂	1267	1213	0.00
27	A₂	1043	999	0.00
28	A₂	860	823	0.00
29	A₂	734	702	0.00
30	A₂	245	235	0.00
31	A₂	141	135	0.00
32	A₂	66	63	0.00
33	B₁	3103	2970	149.73
34	B₁	3076	2945	95.46
35	B₁	3053	2923	0.02
36	B₁	3036	2907	0.10
37	B₁	1530	1465	16.81
38	B₁	1365	1307	0.92
39	B₁	1319	1263	0.24
40	B₁	1232	1180	0.02
41	B₁	955	914	0.54
42	B₁	779	746	0.98
43	B₁	718	687	4.59
44	B₁	249	238	0.00
45	B₁	136	131	0.00
46	B₁	65	62	0.00
47	B₂	3105	2972	34.09
48	B₂	3030	2901	44.71
49	B₂	3025	2896	1.80
50	B₂	3011	2882	0.18
51	B₂	1540	1475	1.00
52	B₂	1525	1460	1.95
53	B₂	1519	1454	0.42
54	B₂	1450	1388	2.50
55	B₂	1447	1385	2.15
56	B₂	1392	1333	0.64
57	B₂	1270	1216	0.25
58	B₂	1110	1063	2.84
59	B₂	1096	1050	1.78
60	B₂	1072	1026	0.07
61	B₂	902	864	2.05
62	B₂	490	469	0.07
63	B₂	249	239	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48124.1 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 46074.0 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
0.40051	0.02413	0.02345

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)
C1	0.000	0.000	0.498
C2	0.000	1.279	-0.344
C3	0.000	-1.279	-0.344
C4	0.000	2.560	0.496
C5	0.000	-2.560	0.496
C6	0.000	3.832	-0.355
C7	0.000	-3.832	-0.355
H8	-0.880	0.000	1.160
H9	0.880	0.000	1.160
H10	-0.880	1.279	-1.006
H11	0.880	1.279	-1.006
H12	0.880	-1.279	-1.006
H13	-0.880	-1.279	-1.006
H14	0.880	2.557	1.157
H15	-0.880	2.557	1.157
H16	-0.880	-2.557	1.157
H17	0.880	-2.557	1.157
H18	0.000	4.734	0.269
H19	0.886	3.873	-1.002
H20	-0.886	3.873	-1.002
H21	0.000	-4.734	0.269
H22	-0.886	-3.873	-1.002
H23	0.886	-3.873	-1.002

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		1.5314	1.5314	2.5598	2.5598	3.9262	3.9262	1.1014	1.1014	2.1618	2.1618	2.1618	2.1618	2.7837	2.7837	2.7837	2.7837	4.7399	4.2469	4.2469	4.7399	4.2469	4.2469
C2	1.5314		2.5582	1.5317	3.9298	2.5534	5.1116	2.1617	2.1617	1.1014	1.1014	2.7854	2.7854	2.1589	2.1589	4.2126	4.2126	3.5093	2.8191	2.8191	6.0447	5.2692	5.2692
C3	1.5314	2.5582		3.9298	1.5317	5.1116	2.5534	2.1617	2.1617	2.7854	2.7854	1.1014	1.1014	4.2126	4.2126	2.1589	2.1589	6.0447	5.2692	5.2692	3.5093	2.8191	2.8191
C4	2.5598	1.5317	3.9298		5.1196	1.5310	6.4486	2.7871	2.7871	2.1613	2.1613	4.2155	4.2155	1.1002	1.1002	5.2342	5.2342	2.1865	2.1802	2.1802	7.2977	6.6643	6.6643
C5	2.5598	3.9298	1.5317	5.1196		6.4486	1.5310	2.7871	2.7871	4.2155	4.2155	2.1613	2.1613	5.2342	5.2342	1.1002	1.1002	7.2977	6.6643	6.6643	2.1865	2.1802	2.1802
C6	3.9262	2.5534	5.1116	1.5310	6.4486		7.6649	4.2139	4.2139	2.7781	2.7781	5.2277	5.2277	2.1644	2.1644	6.6249	6.6249	1.0969	1.0976	1.0976	8.5896	7.7835	7.7835
C7	3.9262	5.1116	2.5534	6.4486	1.5310	7.6649		4.2139	4.2139	5.2277	5.2277	2.7781	2.7781	6.6249	6.6249	2.1644	2.1644	8.5896	7.7835	7.7835	1.0969	1.0976	1.0976
H8	1.1014	2.1617	2.1617	2.7871	2.7871	4.2139	4.2139		1.7606	2.5155	3.0704	3.0704	2.5155	3.1046	2.5575	2.5575	3.1046	4.8972	4.7743	4.4355	4.8972	4.4355	4.7743
H9	1.1014	2.1617	2.1617	2.7871	2.7871	4.2139	4.2139	1.7606		3.0704	2.5155	2.5155	3.0704	2.5575	3.1046	3.1046	2.5575	4.8972	4.4355	4.7743	4.8972	4.7743	4.4355
H10	2.1618	1.1014	2.7854	2.1613	4.2155	2.7781	5.2277	2.5155	3.0704		1.7606	3.1058	2.5586	3.0675	2.5122	4.4044	4.7431	3.7867	3.1383	2.5941	6.2102	5.1526	5.4470
H11	2.1618	1.1014	2.7854	2.1613	4.2155	2.7781	5.2277	3.0704	2.5155	1.7606		2.5586	3.1058	2.5122	3.0675	4.7431	4.4044	3.7867	2.5941	3.1383	6.2102	5.4470	5.1526
H12	2.1618	2.7854	1.1014	4.2155	2.1613	5.2277	2.7781	3.0704	2.5155	3.1058	2.5586		1.7606	4.4044	4.7431	3.0675	2.5122	6.2102	5.1526	5.4470	3.7867	3.1383	2.5941
H13	2.1618	2.7854	1.1014	4.2155	2.1613	5.2277	2.7781	2.5155	3.0704	2.5586	3.1058	1.7606		4.7431	4.4044	2.5122	3.0675	6.2102	5.4470	5.1526	3.7867	2.5941	3.1383
H14	2.7837	2.1589	4.2126	1.1002	5.2342	2.1644	6.6249	3.1046	2.5575	3.0675	2.5122	4.4044	4.7431		1.7597	5.4091	5.1149	2.5102	2.5278	3.0834	7.3982	7.0094	6.7833
H15	2.7837	2.1589	4.2126	1.1002	5.2342	2.1644	6.6249	2.5575	3.1046	2.5122	3.0675	4.7431	4.4044	1.7597		5.1149	5.4091	2.5102	3.0834	2.5278	7.3982	6.7833	7.0094
H16	2.7837	4.2126	2.1589	5.2342	1.1002	6.6249	2.1644	2.5575	3.1046	4.4044	4.7431	3.0675	2.5122	5.4091	5.1149		1.7597	7.3982	7.0094	6.7833	2.5102	2.5278	3.0834
H17	2.7837	4.2126	2.1589	5.2342	1.1002	6.6249	2.1644	3.1046	2.5575	4.7431	4.4044	2.5122	3.0675	5.1149	5.4091	1.7597		7.3982	6.7833	7.0094	2.5102	3.0834	2.5278
H18	4.7399	3.5093	6.0447	2.1865	7.2977	1.0969	8.5896	4.8972	4.8972	3.7867	3.7867	6.2102	6.2102	2.5102	2.5102	7.3982	7.3982		1.7724	1.7724	9.4689	8.7461	8.7461
H19	4.2469	2.8191	5.2692	2.1802	6.6643	1.0976	7.7835	4.7743	4.4355	3.1383	2.5941	5.1526	5.4470	2.5278	3.0834	7.0094	6.7833	1.7724		1.7719	8.7461	7.9467	7.7467
H20	4.2469	2.8191	5.2692	2.1802	6.6643	1.0976	7.7835	4.4355	4.7743	2.5941	3.1383	5.4470	5.1526	3.0834	2.5278	6.7833	7.0094	1.7724	1.7719		8.7461	7.7467	7.9467
H21	4.7399	6.0447	3.5093	7.2977	2.1865	8.5896	1.0969	4.8972	4.8972	6.2102	6.2102	3.7867	3.7867	7.3982	7.3982	2.5102	2.5102	9.4689	8.7461	8.7461		1.7724	1.7724
H22	4.2469	5.2692	2.8191	6.6643	2.1802	7.7835	1.0976	4.4355	4.7743	5.1526	5.4470	3.1383	2.5941	7.0094	6.7833	2.5278	3.0834	8.7461	7.9467	7.7467	1.7724		1.7719
H23	4.2469	5.2692	2.8191	6.6643	2.1802	7.7835	1.0976	4.7743	4.4355	5.4470	5.1526	2.5941	3.1383	6.7833	7.0094	3.0834	2.5278	8.7461	7.7467	7.9467	1.7724	1.7719

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.374	C1	C2	H10	109.305
C1	C2	H11	109.305	C1	C3	C5	113.374
C1	C3	H12	109.305	C1	C3	H13	109.305
C2	C1	C3	113.287	C2	C1	H8	109.296
C2	C1	H9	109.296	C2	C4	C6	112.961
C2	C4	H14	109.123	C2	C4	H15	109.123
C3	C1	H8	109.296	C3	C1	H9	109.296
C3	C5	C7	112.961	C3	C5	H16	109.123
C3	C5	H17	109.123	C4	C2	H10	109.242
C4	C2	H11	109.242	C4	C6	H18	111.549
C4	C6	H19	111.004	C4	C6	H20	111.004
C5	C3	H12	109.242	C5	C3	H13	109.242
C5	C7	H21	111.549	C5	C7	H22	111.004
C5	C7	H23	111.004	C6	C4	H14	109.602
C6	C4	H15	109.602	C7	C5	H16	109.602
C7	C5	H17	109.602	H8	C1	H9	106.120
H10	C2	H11	106.118	H12	C3	H13	106.118
H14	C4	H15	106.203	H16	C5	H17	106.203
H18	C6	H19	107.735	H18	C6	H20	107.735
H19	C6	H20	107.639	H21	C7	H22	107.735
H21	C7	H23	107.735	H22	C7	H23	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at QCISD/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	-0.392
3	C	-0.392
4	C	-0.395
5	C	-0.395
6	C	-0.606
7	C	-0.606
8	H	0.198
9	H	0.198
10	H	0.196
11	H	0.196
12	H	0.196
13	H	0.196
14	H	0.196
15	H	0.196
16	H	0.196
17	H	0.196
18	H	0.206
19	H	0.201
20	H	0.201
21	H	0.206
22	H	0.201
23	H	0.201

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/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)