CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-275.853109
Energy at 298.15K
HF Energy	-274.498845
Nuclear repulsion energy	310.038464

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 MP2=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
0.40750	0.02466	0.02396

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.494
C2	0.000	1.267	-0.339
C3	0.000	-1.267	-0.339
C4	0.000	2.534	0.494
C5	0.000	-2.534	0.494
C6	0.000	3.791	-0.355
C7	0.000	-3.791	-0.355
H8	-0.872	0.000	1.147
H9	0.872	0.000	1.147
H10	-0.872	1.267	-0.993
H11	0.872	1.267	-0.993
H12	0.872	-1.267	-0.993
H13	-0.872	-1.267	-0.993
H14	0.871	2.531	1.146
H15	-0.871	2.531	1.146
H16	-0.871	-2.531	1.146
H17	0.871	-2.531	1.146
H18	0.000	4.688	0.256
H19	0.877	3.822	-0.996
H20	-0.877	3.822	-0.996
H21	0.000	-4.688	0.256
H22	-0.877	-3.822	-0.996
H23	0.877	-3.822	-0.996

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		1.5160	1.5160	2.5337	2.5337	3.8844	3.8844	1.0899	1.0899	2.1395	2.1395	2.1395	2.1395	2.7548	2.7548	2.7548	2.7548	4.6940	4.1949	4.1949	4.6940	4.1949	4.1949
C2	1.5160		2.5331	1.5163	3.8904	2.5240	5.0571	2.1389	2.1389	1.0900	1.0900	2.7584	2.7584	2.1361	2.1361	4.1694	4.1694	3.4728	2.7806	2.7806	5.9842	5.2053	5.2053
C3	1.5160	2.5331		3.8904	1.5163	5.0571	2.5240	2.1389	2.1389	2.7584	2.7584	1.0900	1.0900	4.1694	4.1694	2.1361	2.1361	5.9842	5.2053	5.2053	3.4728	2.7806	2.7806
C4	2.5337	1.5163	3.8904		5.0673	1.5165	6.3809	2.7582	2.7582	2.1386	2.1386	4.1735	4.1735	1.0885	1.0885	5.1800	5.1800	2.1674	2.1558	2.1558	7.2256	6.5867	6.5867
C5	2.5337	3.8904	1.5163	5.0673		6.3809	1.5165	2.7582	2.7582	4.1735	4.1735	2.1386	2.1386	5.1800	5.1800	1.0885	1.0885	7.2256	6.5867	6.5867	2.1674	2.1558	2.1558
C6	3.8844	2.5240	5.0571	1.5165	6.3809		7.5811	4.1697	4.1697	2.7448	2.7448	5.1720	5.1720	2.1445	2.1445	6.5551	6.5551	1.0855	1.0866	1.0866	8.5005	7.6898	7.6898
C7	3.8844	5.0571	2.5240	6.3809	1.5165	7.5811		4.1697	4.1697	5.1720	5.1720	2.7448	2.7448	6.5551	6.5551	2.1445	2.1445	8.5005	7.6898	7.6898	1.0855	1.0866	1.0866
H8	1.0899	2.1389	2.1389	2.7582	2.7582	4.1697	4.1697		1.7447	2.4872	3.0381	3.0381	2.4872	3.0733	2.5307	2.5307	3.0733	4.8511	4.7183	4.3820	4.8511	4.3820	4.7183
H9	1.0899	2.1389	2.1389	2.7582	2.7582	4.1697	4.1697	1.7447		3.0381	2.4872	2.4872	3.0381	2.5307	3.0733	3.0733	2.5307	4.8511	4.3820	4.7183	4.8511	4.7183	4.3820
H10	2.1395	1.0900	2.7584	2.1386	4.1735	2.7448	5.1720	2.4872	3.0381		1.7445	3.0770	2.5347	3.0348	2.4839	4.3588	4.6946	3.7443	3.0963	2.5548	6.1470	5.0896	5.3817
H11	2.1395	1.0900	2.7584	2.1386	4.1735	2.7448	5.1720	3.0381	2.4872	1.7445		2.5347	3.0770	2.4839	3.0348	4.6946	4.3588	3.7443	2.5548	3.0963	6.1470	5.3817	5.0896
H12	2.1395	2.7584	1.0900	4.1735	2.1386	5.1720	2.7448	3.0381	2.4872	3.0770	2.5347		1.7445	4.3588	4.6946	3.0348	2.4839	6.1470	5.0896	5.3817	3.7443	3.0963	2.5548
H13	2.1395	2.7584	1.0900	4.1735	2.1386	5.1720	2.7448	2.4872	3.0381	2.5347	3.0770	1.7445		4.6946	4.3588	2.4839	3.0348	6.1470	5.3817	5.0896	3.7443	2.5548	3.0963
H14	2.7548	2.1361	4.1694	1.0885	5.1800	2.1445	6.5551	3.0733	2.5307	3.0348	2.4839	4.3588	4.6946		1.7430	5.3531	5.0614	2.4911	2.5009	3.0514	7.3254	6.9284	6.7041
H15	2.7548	2.1361	4.1694	1.0885	5.1800	2.1445	6.5551	2.5307	3.0733	2.4839	3.0348	4.6946	4.3588	1.7430		5.0614	5.3531	2.4911	3.0514	2.5009	7.3254	6.7041	6.9284
H16	2.7548	4.1694	2.1361	5.1800	1.0885	6.5551	2.1445	2.5307	3.0733	4.3588	4.6946	3.0348	2.4839	5.3531	5.0614		1.7430	7.3254	6.9284	6.7041	2.4911	2.5009	3.0514
H17	2.7548	4.1694	2.1361	5.1800	1.0885	6.5551	2.1445	3.0733	2.5307	4.6946	4.3588	2.4839	3.0348	5.0614	5.3531	1.7430		7.3254	6.7041	6.9284	2.4911	3.0514	2.5009
H18	4.6940	3.4728	5.9842	2.1674	7.2256	1.0855	8.5005	4.8511	4.8511	3.7443	3.7443	6.1470	6.1470	2.4911	2.4911	7.3254	7.3254		1.7563	1.7563	9.3760	8.6463	8.6463
H19	4.1949	2.7806	5.2053	2.1558	6.5867	1.0866	7.6898	4.7183	4.3820	3.0963	2.5548	5.0896	5.3817	2.5009	3.0514	6.9284	6.7041	1.7563		1.7539	8.6463	7.8430	7.6444
H20	4.1949	2.7806	5.2053	2.1558	6.5867	1.0866	7.6898	4.3820	4.7183	2.5548	3.0963	5.3817	5.0896	3.0514	2.5009	6.7041	6.9284	1.7563	1.7539		8.6463	7.6444	7.8430
H21	4.6940	5.9842	3.4728	7.2256	2.1674	8.5005	1.0855	4.8511	4.8511	6.1470	6.1470	3.7443	3.7443	7.3254	7.3254	2.4911	2.4911	9.3760	8.6463	8.6463		1.7563	1.7563
H22	4.1949	5.2053	2.7806	6.5867	2.1558	7.6898	1.0866	4.3820	4.7183	5.0896	5.3817	3.0963	2.5548	6.9284	6.7041	2.5009	3.0514	8.6463	7.8430	7.6444	1.7563		1.7539
H23	4.1949	5.2053	2.7806	6.5867	2.1558	7.6898	1.0866	4.7183	4.3820	5.3817	5.0896	2.5548	3.0963	6.7041	6.9284	3.0514	2.5009	8.6463	7.6444	7.8430	1.7563	1.7539

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.349	C1	C2	H10	109.280
C1	C2	H11	109.280	C1	C3	C5	113.349
C1	C3	H12	109.280	C1	C3	H13	109.280
C2	C1	C3	113.327	C2	C1	H8	109.235
C2	C1	H9	109.235	C2	C4	C6	112.660
C2	C4	H14	109.074	C2	C4	H15	109.074
C3	C1	H8	109.235	C3	C1	H9	109.235
C3	C5	C7	112.660	C3	C5	H16	109.074
C3	C5	H17	109.074	C4	C2	H10	109.191
C4	C2	H11	109.191	C4	C6	H18	111.744
C4	C6	H19	110.741	C4	C6	H20	110.741
C5	C3	H12	109.191	C5	C3	H13	109.191
C5	C7	H21	111.744	C5	C7	H22	110.741
C5	C7	H23	110.741	C6	C4	H14	109.727
C6	C4	H15	109.727	C7	C5	H16	109.727
C7	C5	H17	109.727	H8	C1	H9	106.335
H10	C2	H11	106.308	H12	C3	H13	106.308
H14	C4	H15	106.379	H16	C5	H17	106.379
H18	C6	H19	107.917	H18	C6	H20	107.917
H19	C6	H20	107.622	H21	C7	H22	107.917
H21	C7	H23	107.917	H22	C7	H23	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2=FULL/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.223
3	C	-0.223
4	C	-0.221
5	C	-0.221
6	C	-0.385
7	C	-0.385
8	H	0.116
9	H	0.116
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.129
19	H	0.118
20	H	0.118
21	H	0.129
22	H	0.118
23	H	0.118

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: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)