CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-275.538090
Energy at 298.15K
HF Energy	-274.420443
Nuclear repulsion energy	305.808908

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ

A	B	C
0.39695	0.02402	0.02335

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
C2	0.000	1.282	-0.345
C3	0.000	-1.282	-0.345
C4	0.000	2.565	0.497
C5	0.000	-2.565	0.497
C6	0.000	3.841	-0.355
C7	0.000	-3.841	-0.355
H8	-0.887	0.000	1.164
H9	0.887	0.000	1.164
H10	-0.887	1.283	-1.012
H11	0.887	1.283	-1.012
H12	0.887	-1.283	-1.012
H13	-0.887	-1.283	-1.012
H14	0.886	2.563	1.163
H15	-0.886	2.563	1.163
H16	-0.886	-2.563	1.163
H17	0.886	-2.563	1.163
H18	0.000	4.748	0.274
H19	0.892	3.880	-1.007
H20	-0.892	3.880	-1.007
H21	0.000	-4.748	0.274
H22	-0.892	-3.880	-1.007
H23	0.892	-3.880	-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		1.5346	1.5346	2.5652	2.5652	3.9341	3.9341	1.1090	1.1090	2.1703	2.1703	2.1703	2.1703	2.7925	2.7925	2.7925	2.7925	4.7535	4.2566	4.2566	4.7535	4.2566	4.2566
C2	1.5346		2.5644	1.5349	3.9386	2.5584	5.1227	2.1698	2.1698	1.1091	1.1091	2.7944	2.7944	2.1680	2.1680	4.2246	4.2246	3.5210	2.8258	2.8258	6.0622	5.2808	5.2808
C3	1.5346	2.5644		3.9386	1.5349	5.1227	2.5584	2.1698	2.1698	2.7944	2.7944	1.1091	1.1091	4.2246	4.2246	2.1680	2.1680	6.0622	5.2808	5.2808	3.5210	2.8258	2.8258
C4	2.5652	1.5349	3.9386		5.1305	1.5339	6.4622	2.7948	2.7948	2.1698	2.1698	4.2272	4.2272	1.1081	1.1081	5.2470	5.2470	2.1943	2.1883	2.1883	7.3169	6.6788	6.6788
C5	2.5652	3.9386	1.5349	5.1305		6.4622	1.5339	2.7948	2.7948	4.2272	4.2272	2.1698	2.1698	5.2470	5.2470	1.1081	1.1081	7.3169	6.6788	6.6788	2.1943	2.1883	2.1883
C6	3.9341	2.5584	5.1227	1.5339	6.4622		7.6811	4.2242	4.2242	2.7856	2.7856	5.2406	5.2406	2.1725	2.1725	6.6407	6.6407	1.1046	1.1058	1.1058	8.6118	7.7997	7.7997
C7	3.9341	5.1227	2.5584	6.4622	1.5339	7.6811		4.2242	4.2242	5.2406	5.2406	2.7856	2.7856	6.6407	6.6407	2.1725	2.1725	8.6118	7.7997	7.7997	1.1046	1.1058	1.1058
H8	1.1090	2.1698	2.1698	2.7948	2.7948	4.2242	4.2242		1.7732	2.5256	3.0860	3.0860	2.5256	3.1166	2.5634	2.5634	3.1166	4.9116	4.7892	4.4465	4.9116	4.4465	4.7892
H9	1.1090	2.1698	2.1698	2.7948	2.7948	4.2242	4.2242	1.7732		3.0860	2.5256	2.5256	3.0860	2.5634	3.1166	3.1166	2.5634	4.9116	4.4465	4.7892	4.9116	4.7892	4.4465
H10	2.1703	1.1091	2.7944	2.1698	4.2272	2.7856	5.2406	2.5256	3.0860		1.7732	3.1185	2.5653	3.0839	2.5235	4.4181	4.7605	3.8013	3.1486	2.5978	6.2299	5.1631	5.4610
H11	2.1703	1.1091	2.7944	2.1698	4.2272	2.7856	5.2406	3.0860	2.5256	1.7732		2.5653	3.1185	2.5235	3.0839	4.7605	4.4181	3.8013	2.5978	3.1486	6.2299	5.4610	5.1631
H12	2.1703	2.7944	1.1091	4.2272	2.1698	5.2406	2.7856	3.0860	2.5256	3.1185	2.5653		1.7732	4.4181	4.7605	3.0839	2.5235	6.2299	5.1631	5.4610	3.8013	3.1486	2.5978
H13	2.1703	2.7944	1.1091	4.2272	2.1698	5.2406	2.7856	2.5256	3.0860	2.5653	3.1185	1.7732		4.7605	4.4181	2.5235	3.0839	6.2299	5.4610	5.1631	3.8013	2.5978	3.1486
H14	2.7925	2.1680	4.2246	1.1081	5.2470	2.1725	6.6407	3.1166	2.5634	3.0839	2.5235	4.4181	4.7605		1.7721	5.4245	5.1269	2.5194	2.5380	3.0991	7.4185	7.0281	6.7993
H15	2.7925	2.1680	4.2246	1.1081	5.2470	2.1725	6.6407	2.5634	3.1166	2.5235	3.0839	4.7605	4.4181	1.7721		5.1269	5.4245	2.5194	3.0991	2.5380	7.4185	6.7993	7.0281
H16	2.7925	4.2246	2.1680	5.2470	1.1081	6.6407	2.1725	2.5634	3.1166	4.4181	4.7605	3.0839	2.5235	5.4245	5.1269		1.7721	7.4185	7.0281	6.7993	2.5194	2.5380	3.0991
H17	2.7925	4.2246	2.1680	5.2470	1.1081	6.6407	2.1725	3.1166	2.5634	4.7605	4.4181	2.5235	3.0839	5.1269	5.4245	1.7721		7.4185	6.7993	7.0281	2.5194	3.0991	2.5380
H18	4.7535	3.5210	6.0622	2.1943	7.3169	1.1046	8.6118	4.9116	4.9116	3.8013	3.8013	6.2299	6.2299	2.5194	2.5194	7.4185	7.4185		1.7864	1.7864	9.4965	8.7688	8.7688
H19	4.2566	2.8258	5.2808	2.1883	6.6788	1.1058	7.7997	4.7892	4.4465	3.1486	2.5978	5.1631	5.4610	2.5380	3.0991	7.0281	6.7993	1.7864		1.7849	8.7688	7.9635	7.7609
H20	4.2566	2.8258	5.2808	2.1883	6.6788	1.1058	7.7997	4.4465	4.7892	2.5978	3.1486	5.4610	5.1631	3.0991	2.5380	6.7993	7.0281	1.7864	1.7849		8.7688	7.7609	7.9635
H21	4.7535	6.0622	3.5210	7.3169	2.1943	8.6118	1.1046	4.9116	4.9116	6.2299	6.2299	3.8013	3.8013	7.4185	7.4185	2.5194	2.5194	9.4965	8.7688	8.7688		1.7864	1.7864
H22	4.2566	5.2808	2.8258	6.6788	2.1883	7.7997	1.1058	4.4465	4.7892	5.1631	5.4610	3.1486	2.5978	7.0281	6.7993	2.5380	3.0991	8.7688	7.9635	7.7609	1.7864		1.7849
H23	4.2566	5.2808	2.8258	6.6788	2.1883	7.7997	1.1058	4.7892	4.4465	5.4610	5.1631	2.5978	3.1486	6.7993	7.0281	3.0991	2.5380	8.7688	7.7609	7.9635	1.7864	1.7849

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.383	C1	C2	H10	109.297
C1	C2	H11	109.297	C1	C3	C5	113.383
C1	C3	H12	109.297	C1	C3	H13	109.297
C2	C1	C3	113.345	C2	C1	H8	109.271
C2	C1	H9	109.271	C2	C4	C6	112.952
C2	C4	H14	109.161	C2	C4	H15	109.161
C3	C1	H8	109.271	C3	C1	H9	109.271
C3	C5	C7	112.952	C3	C5	H16	109.161
C3	C5	H17	109.161	C4	C2	H10	109.235
C4	C2	H11	109.235	C4	C6	H18	111.500
C4	C6	H19	110.949	C4	C6	H20	110.949
C5	C3	H12	109.235	C5	C3	H13	109.235
C5	C7	H21	111.500	C5	C7	H22	110.949
C5	C7	H23	110.949	C6	C4	H14	109.576
C6	C4	H15	109.576	C7	C5	H16	109.576
C7	C5	H17	109.576	H8	C1	H9	106.161
H10	C2	H11	106.137	H12	C3	H13	106.137
H14	C4	H15	106.189	H16	C5	H17	106.189
H18	C6	H19	107.831	H18	C6	H20	107.831
H19	C6	H20	107.616	H21	C7	H22	107.831
H21	C7	H23	107.831	H22	C7	H23	107.616

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCD/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.056
2	C	-0.065
3	C	-0.065
4	C	-0.092
5	C	-0.092
6	C	-0.037
7	C	-0.037
8	H	0.025
9	H	0.025
10	H	0.025
11	H	0.025
12	H	0.025
13	H	0.025
14	H	0.026
15	H	0.026
16	H	0.026
17	H	0.026
18	H	0.033
19	H	0.030
20	H	0.030
21	H	0.033
22	H	0.030
23	H	0.030

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/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)