CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-275.023651
Energy at 298.15K	-275.040926
HF Energy	-274.285126
Nuclear repulsion energy	303.741512

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2962	53.68
2	A₁	3011	2889	16.69
3	A₁	3000	2879	132.64
4	A₁	2989	2868	18.95
5	A₁	2983	2862	0.09
6	A₁	1571	1507	7.49
7	A₁	1557	1494	1.09
8	A₁	1548	1486	0.08
9	A₁	1545	1482	0.03
10	A₁	1472	1412	3.04
11	A₁	1436	1378	0.73
12	A₁	1369	1313	0.01
13	A₁	1181	1133	0.92
14	A₁	1090	1046	0.46
15	A₁	1005	964	0.01
16	A₁	937	899	1.08
17	A₁	425	408	0.04
18	A₁	305	293	0.00
19	A₁	102	98	0.01
20	A₂	3083	2959	0.00
21	A₂	3039	2916	0.00
22	A₂	3013	2891	0.00
23	A₂	1554	1491	0.00
24	A₂	1361	1306	0.00
25	A₂	1350	1296	0.00
26	A₂	1292	1239	0.00
27	A₂	1057	1015	0.00
28	A₂	881	846	0.00
29	A₂	754	724	0.00
30	A₂	242	232	0.00
31	A₂	138	132	0.00
32	A₂	73	70	0.00
33	B₁	3084	2959	135.53
34	B₁	3050	2927	111.53
35	B₁	3026	2903	0.15
36	B₁	3007	2885	0.05
37	B₁	1554	1491	12.36
38	B₁	1364	1309	0.70
39	B₁	1332	1278	0.22
40	B₁	1265	1214	0.02
41	B₁	974	935	0.65
42	B₁	801	769	1.06
43	B₁	736	707	4.46
44	B₁	244	234	0.00
45	B₁	142	136	0.00
46	B₁	61	59	0.00
47	B₂	3087	2962	35.26
48	B₂	3010	2889	42.59
49	B₂	2998	2877	0.60
50	B₂	2983	2863	0.01
51	B₂	1565	1501	0.57
52	B₂	1551	1488	2.30
53	B₂	1545	1482	0.26
54	B₂	1472	1412	2.48
55	B₂	1435	1377	0.63
56	B₂	1415	1358	1.10
57	B₂	1307	1254	0.16
58	B₂	1118	1073	6.09
59	B₂	1092	1048	0.75
60	B₂	1055	1012	0.02
61	B₂	892	856	1.50
62	B₂	491	471	0.07
63	B₂	250	240	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48177.5 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 46226.3 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 CCD/6-31G

A	B	C
0.39430	0.02358	0.02292

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

Geometric Data calculated at CCD/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	1.294	-0.350
C3	0.000	-1.294	-0.350
C4	0.000	2.590	0.501
C5	0.000	-2.590	0.501
C6	0.000	3.879	-0.357
C7	0.000	-3.879	-0.357
H8	-0.887	0.000	1.165
H9	0.887	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	0.886	2.585	1.164
H15	-0.886	2.585	1.164
H16	-0.886	-2.585	1.164
H17	0.886	-2.585	1.164
H18	0.000	4.781	0.276
H19	0.892	3.916	-1.006
H20	-0.892	3.916	-1.006
H21	0.000	-4.781	0.276
H22	-0.892	-3.916	-1.006
H23	0.892	-3.916	-1.006

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		1.5493	1.5493	2.5896	2.5896	3.9725	3.9725	1.1076	1.1076	2.1811	2.1811	2.1811	2.1811	2.8122	2.8122	2.8122	2.8122	4.7866	4.2898	4.2898	4.7866	4.2898	4.2898
C2	1.5493		2.5889	1.5499	3.9763	2.5841	5.1730	2.1809	2.1809	1.1076	1.1076	2.8162	2.8162	2.1779	2.1779	4.2580	4.2580	3.5426	2.8458	2.8458	6.1079	5.3267	5.3267
C3	1.5493	2.5889		3.9763	1.5499	5.1730	2.5841	2.1809	2.1809	2.8162	2.8162	1.1076	1.1076	4.2580	4.2580	2.1779	2.1779	6.1079	5.3267	5.3267	3.5426	2.8458	2.8458
C4	2.5896	1.5499	3.9763		5.1793	1.5488	6.5250	2.8166	2.8166	2.1811	2.1811	4.2625	4.2625	1.1065	1.1065	5.2920	5.2920	2.2032	2.1971	2.1971	7.3744	6.7372	6.7372
C5	2.5896	3.9763	1.5499	5.1793		6.5250	1.5488	2.8166	2.8166	4.2625	4.2625	2.1811	2.1811	5.2920	5.2920	1.1065	1.1065	7.3744	6.7372	6.7372	2.2032	2.1971	2.1971
C6	3.9725	2.5841	5.1730	1.5488	6.5250		7.7571	4.2599	4.2599	2.8094	2.8094	5.2896	5.2896	2.1844	2.1844	6.6995	6.6995	1.1028	1.1038	1.1038	8.6830	7.8721	7.8721
C7	3.9725	5.1730	2.5841	6.5250	1.5488	7.7571		4.2599	4.2599	5.2896	5.2896	2.8094	2.8094	6.6995	6.6995	2.1844	2.1844	8.6830	7.8721	7.8721	1.1028	1.1038	1.1038
H8	1.1076	2.1809	2.1809	2.8166	2.8166	4.2599	4.2599		1.7744	2.5335	3.0930	3.0930	2.5335	3.1352	2.5854	2.5854	3.1352	4.9434	4.8179	4.4772	4.9434	4.4772	4.8179
H9	1.1076	2.1809	2.1809	2.8166	2.8166	4.2599	4.2599	1.7744		3.0930	2.5335	2.5335	3.0930	2.5854	3.1352	3.1352	2.5854	4.9434	4.4772	4.8179	4.9434	4.8179	4.4772
H10	2.1811	1.1076	2.8162	2.1811	4.2625	2.8094	5.2896	2.5335	3.0930		1.7743	3.1390	2.5895	3.0902	2.5307	4.4491	4.7895	3.8216	3.1681	2.6211	6.2743	5.2106	5.5061
H11	2.1811	1.1076	2.8162	2.1811	4.2625	2.8094	5.2896	3.0930	2.5335	1.7743		2.5895	3.1390	2.5307	3.0902	4.7895	4.4491	3.8216	2.6211	3.1681	6.2743	5.5061	5.2106
H12	2.1811	2.8162	1.1076	4.2625	2.1811	5.2896	2.8094	3.0930	2.5335	3.1390	2.5895		1.7743	4.4491	4.7895	3.0902	2.5307	6.2743	5.2106	5.5061	3.8216	3.1681	2.6211
H13	2.1811	2.8162	1.1076	4.2625	2.1811	5.2896	2.8094	2.5335	3.0930	2.5895	3.1390	1.7743		4.7895	4.4491	2.5307	3.0902	6.2743	5.5061	5.2106	3.8216	2.6211	3.1681
H14	2.8122	2.1779	4.2580	1.1065	5.2920	2.1844	6.6995	3.1352	2.5854	3.0902	2.5307	4.4491	4.7895		1.7725	5.4662	5.1709	2.5290	2.5451	3.1050	7.4728	7.0808	6.8538
H15	2.8122	2.1779	4.2580	1.1065	5.2920	2.1844	6.6995	2.5854	3.1352	2.5307	3.0902	4.7895	4.4491	1.7725		5.1709	5.4662	2.5290	3.1050	2.5451	7.4728	6.8538	7.0808
H16	2.8122	4.2580	2.1779	5.2920	1.1065	6.6995	2.1844	2.5854	3.1352	4.4491	4.7895	3.0902	2.5307	5.4662	5.1709		1.7725	7.4728	7.0808	6.8538	2.5290	2.5451	3.1050
H17	2.8122	4.2580	2.1779	5.2920	1.1065	6.6995	2.1844	3.1352	2.5854	4.7895	4.4491	2.5307	3.0902	5.1709	5.4662	1.7725		7.4728	6.8538	7.0808	2.5290	3.1050	2.5451
H18	4.7866	3.5426	6.1079	2.2032	7.3744	1.1028	8.6830	4.9434	4.9434	3.8216	3.8216	6.2743	6.2743	2.5290	2.5290	7.4728	7.4728		1.7856	1.7856	9.5626	8.8363	8.8363
H19	4.2898	2.8458	5.3267	2.1971	6.7372	1.1038	7.8721	4.8179	4.4772	3.1681	2.6211	5.2106	5.5061	2.5451	3.1050	7.0808	6.8538	1.7856		1.7848	8.8363	8.0325	7.8317
H20	4.2898	2.8458	5.3267	2.1971	6.7372	1.1038	7.8721	4.4772	4.8179	2.6211	3.1681	5.5061	5.2106	3.1050	2.5451	6.8538	7.0808	1.7856	1.7848		8.8363	7.8317	8.0325
H21	4.7866	6.1079	3.5426	7.3744	2.2032	8.6830	1.1028	4.9434	4.9434	6.2743	6.2743	3.8216	3.8216	7.4728	7.4728	2.5290	2.5290	9.5626	8.8363	8.8363		1.7856	1.7856
H22	4.2898	5.3267	2.8458	6.7372	2.1971	7.8721	1.1038	4.4772	4.8179	5.2106	5.5061	3.1681	2.6211	7.0808	6.8538	2.5451	3.1050	8.8363	8.0325	7.8317	1.7856		1.7848
H23	4.2898	5.3267	2.8458	6.7372	2.1971	7.8721	1.1038	4.8179	4.4772	5.5061	5.2106	2.6211	3.1681	6.8538	7.0808	3.1050	2.5451	8.8363	7.8317	8.0325	1.7856	1.7848

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.350	C1	C2	H10	109.224
C1	C2	H11	109.224	C1	C3	C5	113.350
C1	C3	H12	109.224	C1	C3	H13	109.224
C2	C1	C3	113.330	C2	C1	H8	109.207
C2	C1	H9	109.207	C2	C4	C6	113.008
C2	C4	H14	109.004	C2	C4	H15	109.004
C3	C1	H8	109.207	C3	C1	H9	109.207
C3	C5	C7	113.008	C3	C5	H16	109.004
C3	C5	H17	109.004	C4	C2	H10	109.185
C4	C2	H11	109.185	C4	C6	H18	111.271
C4	C6	H19	110.727	C4	C6	H20	110.727
C5	C3	H12	109.185	C5	C3	H13	109.185
C5	C7	H21	111.271	C5	C7	H22	110.727
C5	C7	H23	110.727	C6	C4	H14	109.581
C6	C4	H15	109.581	C7	C5	H16	109.581
C7	C5	H17	109.581	H8	C1	H9	106.454
H10	C2	H11	106.441	H12	C3	H13	106.441
H14	C4	H15	106.449	H16	C5	H17	106.449
H18	C6	H19	108.043	H18	C6	H20	108.043
H19	C6	H20	107.903	H21	C7	H22	108.043
H21	C7	H23	108.043	H22	C7	H23	107.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCD/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: CCD/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: CCD/6-31G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)