CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-274.492561
Energy at 298.15K	-274.510231
Nuclear repulsion energy	308.371169

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	2914	81.62
2	A₁	3149	2861	18.17
3	A₁	3144	2857	188.11
4	A₁	3133	2847	5.88
5	A₁	3128	2842	0.03
6	A₁	1632	1483	9.91
7	A₁	1619	1471	0.87
8	A₁	1608	1461	0.26
9	A₁	1606	1459	0.13
10	A₁	1538	1398	2.33
11	A₁	1527	1387	0.11
12	A₁	1430	1300	0.02
13	A₁	1246	1132	0.66
14	A₁	1129	1026	0.37
15	A₁	1058	961	0.02
16	A₁	978	888	0.66
17	A₁	446	406	0.02
18	A₁	319	290	0.00
19	A₁	107	97	0.00
20	A₂	3205	2912	0.00
21	A₂	3168	2879	0.00
22	A₂	3142	2855	0.00
23	A₂	1614	1467	0.00
24	A₂	1439	1308	0.00
25	A₂	1429	1299	0.00
26	A₂	1344	1221	0.00
27	A₂	1099	998	0.00
28	A₂	907	824	0.00
29	A₂	785	713	0.00
30	A₂	261	237	0.00
31	A₂	151	138	0.00
32	A₂	77	70	0.00
33	B₁	3207	2914	254.14
34	B₁	3184	2893	67.66
35	B₁	3154	2866	0.55
36	B₁	3138	2852	0.06
37	B₁	1614	1467	12.38
38	B₁	1445	1313	0.67
39	B₁	1396	1269	0.22
40	B₁	1307	1187	0.00
41	B₁	1006	914	0.29
42	B₁	826	750	0.68
43	B₁	777	706	3.15
44	B₁	265	240	0.00
45	B₁	151	137	0.00
46	B₁	69	63	0.00
47	B₂	3207	2914	49.20
48	B₂	3148	2860	53.25
49	B₂	3138	2851	4.46
50	B₂	3125	2840	0.53
51	B₂	1626	1478	0.59
52	B₂	1611	1464	0.73
53	B₂	1605	1458	0.40
54	B₂	1544	1403	0.19
55	B₂	1536	1396	1.35
56	B₂	1488	1352	1.82
57	B₂	1362	1238	4.72
58	B₂	1169	1062	1.11
59	B₂	1131	1028	0.00
60	B₂	1097	997	0.28
61	B₂	937	851	1.30
62	B₂	513	466	0.11
63	B₂	263	239	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50329.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 45729.2 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/6-311+G(3df,2p)

A	B	C
0.40804	0.02425	0.02358

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.493
C2	0.000	1.276	-0.344
C3	0.000	-1.276	-0.344
C4	0.000	2.553	0.493
C5	0.000	-2.553	0.493
C6	0.000	3.824	-0.351
C7	0.000	-3.824	-0.351
H8	-0.870	0.000	1.146
H9	0.870	0.000	1.146
H10	-0.870	1.277	-0.997
H11	0.870	1.277	-0.997
H12	0.870	-1.277	-0.997
H13	-0.870	-1.277	-0.997
H14	0.869	2.554	1.145
H15	-0.869	2.554	1.145
H16	-0.869	-2.554	1.145
H17	0.869	-2.554	1.145
H18	0.000	4.710	0.273
H19	0.876	3.869	-0.990
H20	-0.876	3.869	-0.990
H21	0.000	-4.710	0.273
H22	-0.876	-3.869	-0.990
H23	0.876	-3.869	-0.990

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		1.5266	1.5266	2.5528	2.5528	3.9158	3.9158	1.0876	1.0876	2.1473	2.1473	2.1473	2.1473	2.7755	2.7755	2.7755	2.7755	4.7156	4.2353	4.2353	4.7156	4.2353	4.2353
C2	1.5266		2.5526	1.5267	3.9196	2.5474	5.1000	2.1465	2.1465	1.0878	1.0878	2.7757	2.7757	2.1464	2.1464	4.2006	4.2006	3.4892	2.8119	2.8119	6.0185	5.2593	5.2593
C3	1.5266	2.5526		3.9196	1.5267	5.1000	2.5474	2.1465	2.1465	2.7757	2.7757	1.0878	1.0878	4.2006	4.2006	2.1464	2.1464	6.0185	5.2593	5.2593	3.4892	2.8119	2.8119
C4	2.5528	1.5267	3.9196		5.1055	1.5256	6.4321	2.7749	2.7749	2.1459	2.1459	4.2010	4.2010	1.0868	1.0868	5.2210	5.2210	2.1689	2.1677	2.1677	7.2666	6.6489	6.6489
C5	2.5528	3.9196	1.5267	5.1055		6.4321	1.5256	2.7749	2.7749	4.2010	4.2010	2.1459	2.1459	5.2210	5.2210	1.0868	1.0868	7.2666	6.6489	6.6489	2.1689	2.1677	2.1677
C6	3.9158	2.5474	5.1000	1.5256	6.4321		7.6474	4.1975	4.1975	2.7674	2.7674	5.2150	5.2150	2.1463	2.1463	6.6082	6.6082	1.0841	1.0851	1.0851	8.5570	7.7690	7.7690
C7	3.9158	5.1000	2.5474	6.4321	1.5256	7.6474		4.1975	4.1975	5.2150	5.2150	2.7674	2.7674	6.6082	6.6082	2.1463	2.1463	8.5570	7.7690	7.7690	1.0841	1.0851	1.0851
H8	1.0876	2.1465	2.1465	2.7749	2.7749	4.1975	4.1975		1.7398	2.4954	3.0420	3.0420	2.4954	3.0899	2.5539	2.5539	3.0899	4.8691	4.7519	4.4196	4.8691	4.4196	4.7519
H9	1.0876	2.1465	2.1465	2.7749	2.7749	4.1975	4.1975	1.7398		3.0420	2.4954	2.4954	3.0420	2.5539	3.0899	3.0899	2.5539	4.8691	4.4196	4.7519	4.8691	4.7519	4.4196
H10	2.1473	1.0878	2.7757	2.1459	4.2010	2.7674	5.2150	2.4954	3.0420		1.7398	3.0909	2.5548	3.0407	2.4941	4.3897	4.7217	3.7625	3.1250	2.5919	6.1826	5.1466	5.4346
H11	2.1473	1.0878	2.7757	2.1459	4.2010	2.7674	5.2150	3.0420	2.4954	1.7398		2.5548	3.0909	2.4941	3.0407	4.7217	4.3897	3.7625	2.5919	3.1250	6.1826	5.4346	5.1466
H12	2.1473	2.7757	1.0878	4.2010	2.1459	5.2150	2.7674	3.0420	2.4954	3.0909	2.5548		1.7398	4.3897	4.7217	3.0407	2.4941	6.1826	5.1466	5.4346	3.7625	3.1250	2.5919
H13	2.1473	2.7757	1.0878	4.2010	2.1459	5.2150	2.7674	2.4954	3.0420	2.5548	3.0909	1.7398		4.7217	4.3897	2.4941	3.0407	6.1826	5.4346	5.1466	3.7625	2.5919	3.1250
H14	2.7755	2.1464	4.2006	1.0868	5.2210	2.1463	6.6082	3.0899	2.5539	3.0407	2.4941	4.3897	4.7217		1.7388	5.3956	5.1077	2.4836	2.5077	3.0552	7.3680	6.9900	6.7686
H15	2.7755	2.1464	4.2006	1.0868	5.2210	2.1463	6.6082	2.5539	3.0899	2.4941	3.0407	4.7217	4.3897	1.7388		5.1077	5.3956	2.4836	3.0552	2.5077	7.3680	6.7686	6.9900
H16	2.7755	4.2006	2.1464	5.2210	1.0868	6.6082	2.1463	2.5539	3.0899	4.3897	4.7217	3.0407	2.4941	5.3956	5.1077		1.7388	7.3680	6.9900	6.7686	2.4836	2.5077	3.0552
H17	2.7755	4.2006	2.1464	5.2210	1.0868	6.6082	2.1463	3.0899	2.5539	4.7217	4.3897	2.4941	3.0407	5.1077	5.3956	1.7388		7.3680	6.7686	6.9900	2.4836	3.0552	2.5077
H18	4.7156	3.4892	6.0185	2.1689	7.2666	1.0841	8.5570	4.8691	4.8691	3.7625	3.7625	6.1826	6.1826	2.4836	2.4836	7.3680	7.3680		1.7519	1.7519	9.4210	8.7162	8.7162
H19	4.2353	2.8119	5.2593	2.1677	6.6489	1.0851	7.7690	4.7519	4.4196	3.1250	2.5919	5.1466	5.4346	2.5077	3.0552	6.9900	6.7686	1.7519		1.7518	8.7162	7.9342	7.7384
H20	4.2353	2.8119	5.2593	2.1677	6.6489	1.0851	7.7690	4.4196	4.7519	2.5919	3.1250	5.4346	5.1466	3.0552	2.5077	6.7686	6.9900	1.7519	1.7518		8.7162	7.7384	7.9342
H21	4.7156	6.0185	3.4892	7.2666	2.1689	8.5570	1.0841	4.8691	4.8691	6.1826	6.1826	3.7625	3.7625	7.3680	7.3680	2.4836	2.4836	9.4210	8.7162	8.7162		1.7519	1.7519
H22	4.2353	5.2593	2.8119	6.6489	2.1677	7.7690	1.0851	4.4196	4.7519	5.1466	5.4346	3.1250	2.5919	6.9900	6.7686	2.5077	3.0552	8.7162	7.9342	7.7384	1.7519		1.7518
H23	4.2353	5.2593	2.8119	6.6489	2.1677	7.7690	1.0851	4.7519	4.4196	5.4346	5.1466	2.5919	3.1250	6.7686	6.9900	3.0552	2.5077	8.7162	7.7384	7.9342	1.7519	1.7518

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.455	C1	C2	H10	109.285
C1	C2	H11	109.285	C1	C3	C5	113.455
C1	C3	H12	109.285	C1	C3	H13	109.285
C2	C1	C3	113.444	C2	C1	H8	109.231
C2	C1	H9	109.231	C2	C4	C6	113.148
C2	C4	H14	109.269	C2	C4	H15	109.269
C3	C1	H8	109.231	C3	C1	H9	109.231
C3	C5	C7	113.148	C3	C5	H16	109.269
C3	C5	H17	109.269	C4	C2	H10	109.176
C4	C2	H11	109.176	C4	C6	H18	111.295
C4	C6	H19	111.139	C4	C6	H20	111.139
C5	C3	H12	109.176	C5	C3	H13	109.176
C5	C7	H21	111.295	C5	C7	H22	111.139
C5	C7	H23	111.139	C6	C4	H14	109.335
C6	C4	H15	109.335	C7	C5	H16	109.335
C7	C5	H17	109.335	H8	C1	H9	106.219
H10	C2	H11	106.207	H12	C3	H13	106.207
H14	C4	H15	106.251	H16	C5	H17	106.251
H18	C6	H19	107.724	H18	C6	H20	107.724
H19	C6	H20	107.646	H21	C7	H22	107.724
H21	C7	H23	107.724	H22	C7	H23	107.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.167
2	C	-0.335
3	C	-0.335
4	C	-0.083
5	C	-0.083
6	C	-0.484
7	C	-0.484
8	H	0.125
9	H	0.125
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.128
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.117
19	H	0.127
20	H	0.127
21	H	0.117
22	H	0.127
23	H	0.127

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	0.085	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.734	0.000	0.000
y	0.000	-50.405	0.000
z	0.000	0.000	-49.350

Traceless
	x	y	z
x	2.143	0.000	0.000
y	0.000	-1.864	0.000
z	0.000	0.000	-0.280

Polar
3z²-r²	-0.560
x²-y²	2.671
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	10.688	0.000	0.000
y	0.000	15.104	0.000
z	0.000	0.000	11.351

<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: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)