CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-273.546528
Energy at 298.15K	-273.563954
HF Energy	-272.888024
Nuclear repulsion energy	304.934224

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3010	38.37
2	A₁	3080	2941	87.01
3	A₁	3079	2940	11.25
4	A₁	3068	2929	14.91
5	A₁	3059	2921	0.16
6	A₁	1608	1535	8.57
7	A₁	1600	1528	0.82
8	A₁	1587	1515	0.04
9	A₁	1581	1510	0.00
10	A₁	1493	1425	3.96
11	A₁	1436	1371	1.04
12	A₁	1382	1320	0.02
13	A₁	1186	1133	1.38
14	A₁	1058	1010	0.37
15	A₁	987	942	0.19
16	A₁	931	889	1.08
17	A₁	429	410	0.10
18	A₁	304	291	0.00
19	A₁	101	97	0.02
20	A₂	3155	3013	0.00
21	A₂	3123	2982	0.00
22	A₂	3098	2958	0.00
23	A₂	1603	1531	0.00
24	A₂	1397	1334	0.00
25	A₂	1390	1327	0.00
26	A₂	1312	1253	0.00
27	A₂	1094	1045	0.00
28	A₂	896	856	0.00
29	A₂	765	731	0.00
30	A₂	257	245	0.00
31	A₂	145	139	0.00
32	A₂	83	79	0.00
33	B₁	3156	3013	113.45
34	B₁	3133	2991	54.56
35	B₁	3110	2970	0.03
36	B₁	3091	2951	0.07
37	B₁	1603	1531	13.24
38	B₁	1403	1339	0.72
39	B₁	1362	1301	0.10
40	B₁	1271	1213	0.15
41	B₁	998	953	1.07
42	B₁	812	775	1.62
43	B₁	750	716	7.03
44	B₁	258	246	0.00
45	B₁	155	148	0.00
46	B₁	63	60	0.00
47	B₂	3153	3010	25.14
48	B₂	3079	2940	30.07
49	B₂	3078	2939	2.77
50	B₂	3061	2923	0.00
51	B₂	1607	1534	1.81
52	B₂	1593	1521	0.67
53	B₂	1581	1510	0.05
54	B₂	1492	1425	2.46
55	B₂	1429	1364	0.38
56	B₂	1422	1358	1.03
57	B₂	1323	1263	0.00
58	B₂	1127	1076	12.79
59	B₂	1061	1013	0.14
60	B₂	1022	976	0.04
61	B₂	884	844	1.68
62	B₂	493	471	0.11
63	B₂	252	240	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49130.9 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 46910.2 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 MP2=FULL/3-21G

A	B	C
0.39311	0.02381	0.02313

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.510
C2	0.000	1.289	-0.350
C3	0.000	-1.289	-0.350
C4	0.000	2.579	0.508
C5	0.000	-2.579	0.508
C6	0.000	3.860	-0.365
C7	0.000	-3.860	-0.365
H8	-0.886	0.000	1.160
H9	0.886	0.000	1.160
H10	-0.885	1.289	-1.001
H11	0.885	1.289	-1.001
H12	0.885	-1.289	-1.001
H13	-0.885	-1.289	-1.001
H14	0.884	2.576	1.158
H15	-0.884	2.576	1.158
H16	-0.884	-2.576	1.158
H17	0.884	-2.576	1.158
H18	0.000	4.761	0.257
H19	0.888	3.881	-1.007
H20	-0.888	3.881	-1.007
H21	0.000	-4.761	0.257
H22	-0.888	-3.881	-1.007
H23	0.888	-3.881	-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		1.5491	1.5491	2.5791	2.5791	3.9577	3.9577	1.0989	1.0989	2.1738	2.1738	2.1738	2.1738	2.7993	2.7993	2.7993	2.7993	4.7680	4.2607	4.2607	4.7680	4.2607	4.2607
C2	1.5491		2.5778	1.5491	3.9619	2.5709	5.1486	2.1738	2.1738	1.0989	1.0989	2.8021	2.8021	2.1703	2.1703	4.2413	4.2413	3.5250	2.8181	2.8181	6.0805	5.2870	5.2870
C3	1.5491	2.5778		3.9619	1.5491	5.1486	2.5709	2.1738	2.1738	2.8021	2.8021	1.0989	1.0989	4.2413	4.2413	2.1703	2.1703	6.0805	5.2870	5.2870	3.5250	2.8181	2.8181
C4	2.5791	1.5491	3.9619		5.1582	1.5499	6.4978	2.8039	2.8039	2.1734	2.1734	4.2448	4.2448	1.0977	1.0977	5.2703	5.2703	2.1965	2.1859	2.1859	7.3447	6.6948	6.6948
C5	2.5791	3.9619	1.5491	5.1582		6.4978	1.5499	2.8039	2.8039	4.2448	4.2448	2.1734	2.1734	5.2703	5.2703	1.0977	1.0977	7.3447	6.6948	6.6948	2.1965	2.1859	2.1859
C6	3.9577	2.5709	5.1486	1.5499	6.4978		7.7195	4.2437	4.2437	2.7924	2.7924	5.2625	5.2625	2.1797	2.1797	6.6720	6.6720	1.0954	1.0957	1.0957	8.6435	7.8183	7.8183
C7	3.9577	5.1486	2.5709	6.4978	1.5499	7.7195		4.2437	4.2437	5.2625	5.2625	2.7924	2.7924	6.6720	6.6720	2.1797	2.1797	8.6435	7.8183	7.8183	1.0954	1.0957	1.0957
H8	1.0989	2.1738	2.1738	2.8039	2.8039	4.2437	4.2437		1.7714	2.5158	3.0767	3.0767	2.5158	3.1252	2.5756	2.5756	3.1252	4.9265	4.7861	4.4453	4.9265	4.4453	4.7861
H9	1.0989	2.1738	2.1738	2.8039	2.8039	4.2437	4.2437	1.7714		3.0767	2.5158	2.5158	3.0767	2.5756	3.1252	3.1252	2.5756	4.9265	4.4453	4.7861	4.9265	4.7861	4.4453
H10	2.1738	1.0989	2.8021	2.1734	4.2448	2.7924	5.2625	2.5158	3.0767		1.7709	3.1272	2.5774	3.0736	2.5128	4.4262	4.7669	3.7979	3.1413	2.5927	6.2424	5.1701	5.4659
H11	2.1738	1.0989	2.8021	2.1734	4.2448	2.7924	5.2625	3.0767	2.5158	1.7709		2.5774	3.1272	2.5128	3.0736	4.7669	4.4262	3.7979	2.5927	3.1413	6.2424	5.4659	5.1701
H12	2.1738	2.8021	1.0989	4.2448	2.1734	5.2625	2.7924	3.0767	2.5158	3.1272	2.5774		1.7709	4.4262	4.7669	3.0736	2.5128	6.2424	5.1701	5.4659	3.7979	3.1413	2.5927
H13	2.1738	2.8021	1.0989	4.2448	2.1734	5.2625	2.7924	2.5158	3.0767	2.5774	3.1272	1.7709		4.7669	4.4262	2.5128	3.0736	6.2424	5.4659	5.1701	3.7979	2.5927	3.1413
H14	2.7993	2.1703	4.2413	1.0977	5.2703	2.1797	6.6720	3.1252	2.5756	3.0736	2.5128	4.4262	4.7669		1.7689	5.4464	5.1512	2.5241	2.5279	3.0874	7.4447	7.0370	6.8101
H15	2.7993	2.1703	4.2413	1.0977	5.2703	2.1797	6.6720	2.5756	3.1252	2.5128	3.0736	4.7669	4.4262	1.7689		5.1512	5.4464	2.5241	3.0874	2.5279	7.4447	6.8101	7.0370
H16	2.7993	4.2413	2.1703	5.2703	1.0977	6.6720	2.1797	2.5756	3.1252	4.4262	4.7669	3.0736	2.5128	5.4464	5.1512		1.7689	7.4447	7.0370	6.8101	2.5241	2.5279	3.0874
H17	2.7993	4.2413	2.1703	5.2703	1.0977	6.6720	2.1797	3.1252	2.5756	4.7669	4.4262	2.5128	3.0736	5.1512	5.4464	1.7689		7.4447	6.8101	7.0370	2.5241	3.0874	2.5279
H18	4.7680	3.5250	6.0805	2.1965	7.3447	1.0954	8.6435	4.9265	4.9265	3.7979	3.7979	6.2424	6.2424	2.5241	2.5241	7.4447	7.4447		1.7775	1.7775	9.5226	8.7796	8.7796
H19	4.2607	2.8181	5.2870	2.1859	6.6948	1.0957	7.8183	4.7861	4.4453	3.1413	2.5927	5.1701	5.4659	2.5279	3.0874	7.0370	6.8101	1.7775		1.7763	8.7796	7.9634	7.7628
H20	4.2607	2.8181	5.2870	2.1859	6.6948	1.0957	7.8183	4.4453	4.7861	2.5927	3.1413	5.4659	5.1701	3.0874	2.5279	6.8101	7.0370	1.7775	1.7763		8.7796	7.7628	7.9634
H21	4.7680	6.0805	3.5250	7.3447	2.1965	8.6435	1.0954	4.9265	4.9265	6.2424	6.2424	3.7979	3.7979	7.4447	7.4447	2.5241	2.5241	9.5226	8.7796	8.7796		1.7775	1.7775
H22	4.2607	5.2870	2.8181	6.6948	2.1859	7.8183	1.0957	4.4453	4.7861	5.1701	5.4659	3.1413	2.5927	7.0370	6.8101	2.5279	3.0874	8.7796	7.9634	7.7628	1.7775		1.7763
H23	4.2607	5.2870	2.8181	6.6948	2.1859	7.8183	1.0957	4.7861	4.4453	5.4659	5.1701	2.5927	3.1413	6.8101	7.0370	3.0874	2.5279	8.7796	7.7628	7.9634	1.7775	1.7763

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.704	C1	C2	H10	109.172
C1	C2	H11	109.172	C1	C3	C5	112.704
C1	C3	H12	109.172	C1	C3	H13	109.172
C2	C1	C3	112.616	C2	C1	H8	109.171
C2	C1	H9	109.171	C2	C4	C6	112.114
C2	C4	H14	108.972	C2	C4	H15	108.972
C3	C1	H8	109.171	C3	C1	H9	109.171
C3	C5	C7	112.114	C3	C5	H16	108.972
C3	C5	H17	108.972	C4	C2	H10	109.142
C4	C2	H11	109.142	C4	C6	H18	111.104
C4	C6	H19	110.245	C4	C6	H20	110.245
C5	C3	H12	109.142	C5	C3	H13	109.142
C5	C7	H21	111.104	C5	C7	H22	110.245
C5	C7	H23	110.245	C6	C4	H14	109.648
C6	C4	H15	109.648	C7	C5	H16	109.648
C7	C5	H17	109.648	H8	C1	H9	107.405
H10	C2	H11	107.367	H12	C3	H13	107.367
H14	C4	H15	107.365	H16	C5	H17	107.365
H18	C6	H19	108.434	H18	C6	H20	108.434
H19	C6	H20	108.301	H21	C7	H22	108.434
H21	C7	H23	108.434	H22	C7	H23	108.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2=FULL/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.357
2	C	-0.351
3	C	-0.351
4	C	-0.372
5	C	-0.372
6	C	-0.528
7	C	-0.528
8	H	0.178
9	H	0.178
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.180
15	H	0.180
16	H	0.180
17	H	0.180
18	H	0.179
19	H	0.178
20	H	0.178
21	H	0.179
22	H	0.178
23	H	0.178

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>	483.340
(<r²>)^1/2	21.985

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)