CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-276.316853
Energy at 298.15K	-276.334160
HF Energy	-276.316853
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	2978	49.09
2	A₁	3060	2902	29.14
3	A₁	3057	2899	130.71
4	A₁	3045	2888	21.37
5	A₁	3039	2883	0.23
6	A₁	1541	1462	8.49
7	A₁	1531	1452	0.49
8	A₁	1521	1443	0.08
9	A₁	1517	1439	0.02
10	A₁	1452	1377	3.55
11	A₁	1439	1365	0.28
12	A₁	1348	1278	0.00
13	A₁	1180	1120	0.90
14	A₁	1096	1040	0.64
15	A₁	1025	972	0.00
16	A₁	937	889	1.51
17	A₁	430	408	0.06
18	A₁	309	293	0.00
19	A₁	108	102	0.00
20	A₂	3135	2974	0.00
21	A₂	3097	2938	0.00
22	A₂	3073	2914	0.00
23	A₂	1538	1459	0.00
24	A₂	1364	1294	0.00
25	A₂	1353	1284	0.00
26	A₂	1265	1200	0.00
27	A₂	1055	1000	0.00
28	A₂	866	822	0.00
29	A₂	743	705	0.00
30	A₂	248	235	0.00
31	A₂	156	148	0.00
32	A₂	56	53	0.00
33	B₁	3135	2974	131.85
34	B₁	3106	2946	108.05
35	B₁	3085	2926	0.06
36	B₁	3066	2908	0.15
37	B₁	1538	1459	15.22
38	B₁	1370	1300	0.88
39	B₁	1321	1253	0.14
40	B₁	1225	1162	0.10
41	B₁	964	914	0.92
42	B₁	785	745	1.48
43	B₁	734	696	5.54
44	B₁	253	240	0.02
45	B₁	144	137	0.00
46	B₁	83	79	0.01
47	B₂	3140	2978	32.65
48	B₂	3059	2902	46.82
49	B₂	3054	2897	0.17
50	B₂	3039	2882	0.02
51	B₂	1537	1458	1.15
52	B₂	1524	1445	1.38
53	B₂	1517	1439	0.30
54	B₂	1455	1380	0.08
55	B₂	1450	1376	3.50
56	B₂	1402	1330	1.09
57	B₂	1286	1219	1.73
58	B₂	1114	1056	4.66
59	B₂	1094	1038	0.84
60	B₂	1068	1013	0.03
61	B₂	902	856	2.45
62	B₂	494	469	0.07
63	B₂	255	242	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48461.4 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 45965.6 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 wB97X-D/6-31G*

A	B	C
0.40125	0.02424	0.02355

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.493
C2	0.000	1.286	-0.340
C3	0.000	-1.286	-0.340
C4	0.000	2.572	0.491
C5	0.000	-2.572	0.491
C6	0.000	3.847	-0.352
C7	0.000	-3.847	-0.352
H8	-0.880	0.000	1.153
H9	0.880	0.000	1.153
H10	-0.880	1.286	-1.000
H11	0.880	1.286	-1.000
H12	0.880	-1.286	-1.000
H13	-0.880	-1.286	-1.000
H14	0.879	2.569	1.152
H15	-0.879	2.569	1.152
H16	-0.879	-2.569	1.152
H17	0.879	-2.569	1.152
H18	0.000	4.750	0.268
H19	0.884	3.890	-1.000
H20	-0.884	3.890	-1.000
H21	0.000	-4.750	0.268
H22	-0.884	-3.890	-1.000
H23	0.884	-3.890	-1.000

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		1.5317	1.5317	2.5718	2.5718	3.9384	3.9384	1.0998	1.0998	2.1582	2.1582	2.1582	2.1582	2.7944	2.7944	2.7944	2.7944	4.7556	4.2596	4.2596	4.7556	4.2596	4.2596
C2	1.5317		2.5713	1.5313	3.9459	2.5610	5.1323	2.1576	2.1576	1.1000	1.1000	2.7974	2.7974	2.1551	2.1551	4.2259	4.2259	3.5175	2.8287	2.8287	6.0665	5.2923	5.2923
C3	1.5317	2.5713		3.9459	1.5313	5.1323	2.5610	2.1576	2.1576	2.7974	2.7974	1.1000	1.1000	4.2259	4.2259	2.1551	2.1551	6.0665	5.2923	5.2923	3.5175	2.8287	2.8287
C4	2.5718	1.5313	3.9459		5.1436	1.5288	6.4737	2.7975	2.7975	2.1566	2.1566	4.2290	4.2290	1.0992	1.0992	5.2575	5.2575	2.1899	2.1780	2.1780	7.3255	6.6906	6.6906
C5	2.5718	3.9459	1.5313	5.1436		6.4737	1.5288	2.7975	2.7975	4.2290	4.2290	2.1566	2.1566	5.2575	5.2575	1.0992	1.0992	7.3255	6.6906	6.6906	2.1899	2.1780	2.1780
C6	3.9384	2.5610	5.1323	1.5288	6.4737		7.6933	4.2234	4.2234	2.7836	2.7836	5.2480	5.2480	2.1600	2.1600	6.6484	6.6484	1.0961	1.0965	1.0965	8.6193	7.8142	7.8142
C7	3.9384	5.1323	2.5610	6.4737	1.5288	7.6933		4.2234	4.2234	5.2480	5.2480	2.7836	2.7836	6.6484	6.6484	2.1600	2.1600	8.6193	7.8142	7.8142	1.0961	1.0965	1.0965
H8	1.0998	2.1576	2.1576	2.7975	2.7975	4.2234	4.2234		1.7591	2.5084	3.0638	3.0638	2.5084	3.1134	2.5695	2.5695	3.1134	4.9115	4.7833	4.4464	4.9115	4.4464	4.7833
H9	1.0998	2.1576	2.1576	2.7975	2.7975	4.2234	4.2234	1.7591		3.0638	2.5084	2.5084	3.0638	2.5695	3.1134	3.1134	2.5695	4.9115	4.4464	4.7833	4.9115	4.7833	4.4464
H10	2.1582	1.1000	2.7974	2.1566	4.2290	2.7836	5.2480	2.5084	3.0638		1.7592	3.1167	2.5727	3.0609	2.5055	4.4158	4.7529	3.7922	3.1449	2.6040	6.2308	5.1767	5.4689
H11	2.1582	1.1000	2.7974	2.1566	4.2290	2.7836	5.2480	3.0638	2.5084	1.7592		2.5727	3.1167	2.5055	3.0609	4.7529	4.4158	3.7922	2.6040	3.1449	6.2308	5.4689	5.1767
H12	2.1582	2.7974	1.1000	4.2290	2.1566	5.2480	2.7836	3.0638	2.5084	3.1167	2.5727		1.7592	4.4158	4.7529	3.0609	2.5055	6.2308	5.1767	5.4689	3.7922	3.1449	2.6040
H13	2.1582	2.7974	1.1000	4.2290	2.1566	5.2480	2.7836	2.5084	3.0638	2.5727	3.1167	1.7592		4.7529	4.4158	2.5055	3.0609	6.2308	5.4689	5.1767	3.7922	2.6040	3.1449
H14	2.7944	2.1551	4.2259	1.0992	5.2575	2.1600	6.6484	3.1134	2.5695	3.0609	2.5055	4.4158	4.7529		1.7573	5.4311	5.1390	2.5118	2.5247	3.0791	7.4251	7.0332	6.8088
H15	2.7944	2.1551	4.2259	1.0992	5.2575	2.1600	6.6484	2.5695	3.1134	2.5055	3.0609	4.7529	4.4158	1.7573		5.1390	5.4311	2.5118	3.0791	2.5247	7.4251	6.8088	7.0332
H16	2.7944	4.2259	2.1551	5.2575	1.0992	6.6484	2.1600	2.5695	3.1134	4.4158	4.7529	3.0609	2.5055	5.4311	5.1390		1.7573	7.4251	7.0332	6.8088	2.5118	2.5247	3.0791
H17	2.7944	4.2259	2.1551	5.2575	1.0992	6.6484	2.1600	3.1134	2.5695	4.7529	4.4158	2.5055	3.0609	5.1390	5.4311	1.7573		7.4251	6.8088	7.0332	2.5118	3.0791	2.5247
H18	4.7556	3.5175	6.0665	2.1899	7.3255	1.0961	8.6193	4.9115	4.9115	3.7922	3.7922	6.2308	6.2308	2.5118	2.5118	7.4251	7.4251		1.7686	1.7686	9.5006	8.7778	8.7778
H19	4.2596	2.8287	5.2923	2.1780	6.6906	1.0965	7.8142	4.7833	4.4464	3.1449	2.6040	5.1767	5.4689	2.5247	3.0791	7.0332	6.8088	1.7686		1.7678	8.7778	7.9790	7.7807
H20	4.2596	2.8287	5.2923	2.1780	6.6906	1.0965	7.8142	4.4464	4.7833	2.6040	3.1449	5.4689	5.1767	3.0791	2.5247	6.8088	7.0332	1.7686	1.7678		8.7778	7.7807	7.9790
H21	4.7556	6.0665	3.5175	7.3255	2.1899	8.6193	1.0961	4.9115	4.9115	6.2308	6.2308	3.7922	3.7922	7.4251	7.4251	2.5118	2.5118	9.5006	8.7778	8.7778		1.7686	1.7686
H22	4.2596	5.2923	2.8287	6.6906	2.1780	7.8142	1.0965	4.4464	4.7833	5.1767	5.4689	3.1449	2.6040	7.0332	6.8088	2.5247	3.0791	8.7778	7.9790	7.7807	1.7686		1.7678
H23	4.2596	5.2923	2.8287	6.6906	2.1780	7.8142	1.0965	4.7833	4.4464	5.4689	5.1767	2.6040	3.1449	6.8088	7.0332	3.0791	2.5247	8.7778	7.7807	7.9790	1.7686	1.7678

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.207	C1	C2	H10	109.085
C1	C2	H11	109.085	C1	C3	C5	114.207
C1	C3	H12	109.085	C1	C3	H13	109.085
C2	C1	C3	114.148	C2	C1	H8	109.047
C2	C1	H9	109.047	C2	C4	C6	113.634
C2	C4	H14	108.923	C2	C4	H15	108.923
C3	C1	H8	109.047	C3	C1	H9	109.047
C3	C5	C7	113.634	C3	C5	H16	108.923
C3	C5	H17	108.923	C4	C2	H10	108.987
C4	C2	H11	108.987	C4	C6	H18	112.035
C4	C6	H19	111.047	C4	C6	H20	111.047
C5	C3	H12	108.987	C5	C3	H13	108.987
C5	C7	H21	112.035	C5	C7	H22	111.047
C5	C7	H23	111.047	C6	C4	H14	109.473
C6	C4	H15	109.473	C7	C5	H16	109.473
C7	C5	H17	109.473	H8	C1	H9	106.206
H10	C2	H11	106.186	H12	C3	H13	106.186
H14	C4	H15	106.141	H16	C5	H17	106.141
H18	C6	H19	107.534	H18	C6	H20	107.534
H19	C6	H20	107.430	H21	C7	H22	107.534
H21	C7	H23	107.534	H22	C7	H23	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.293
2	C	-0.288
3	C	-0.288
4	C	-0.293
5	C	-0.293
6	C	-0.494
7	C	-0.494
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	0.151
15	H	0.151
16	H	0.151
17	H	0.151
18	H	0.163
19	H	0.159
20	H	0.159
21	H	0.163
22	H	0.159
23	H	0.159

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	0.055	0.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.926	0.000	0.000
y	0.000	-48.757	0.000
z	0.000	0.000	-48.165

Traceless
	x	y	z
x	1.535	0.000	0.000
y	0.000	-1.211	0.000
z	0.000	0.000	-0.323

Polar
3z²-r²	-0.647
x²-y²	1.831
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	10.051	0.000	0.000
y	0.000	13.502	0.000
z	0.000	0.000	10.273

<r²> (average value of r²) Å²

<r²>	474.619
(<r²>)^1/2	21.786

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)