CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-48.265037
Energy at 298.15K	-48.282076
HF Energy	-47.628438
Nuclear repulsion energy	174.315637

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2990	71.46
2	A₁	2962	2891	74.07
3	A₁	2957	2886	146.68
4	A₁	2948	2878	26.73
5	A₁	2944	2874	0.10
6	A₁	1542	1505	9.98
7	A₁	1528	1491	0.85
8	A₁	1513	1477	0.01
9	A₁	1511	1475	0.01
10	A₁	1445	1411	3.65
11	A₁	1410	1376	1.21
12	A₁	1342	1309	0.05
13	A₁	1159	1132	0.85
14	A₁	1078	1052	0.81
15	A₁	987	963	0.01
16	A₁	913	891	1.01
17	A₁	406	396	0.01
18	A₁	296	289	0.00
19	A₁	95	93	0.00
20	A₂	3061	2988	0.00
21	A₂	3023	2950	0.00
22	A₂	2996	2924	0.00
23	A₂	1526	1490	0.00
24	A₂	1326	1294	0.00
25	A₂	1307	1276	0.00
26	A₂	1263	1233	0.00
27	A₂	1014	990	0.00
28	A₂	854	834	0.00
29	A₂	726	709	0.00
30	A₂	224	218	0.00
31	A₂	129	126	0.00
32	A₂	60	58	0.00
33	B₁	3062	2989	208.07
34	B₁	3034	2961	112.75
35	B₁	3009	2937	0.08
36	B₁	2989	2917	0.15
37	B₁	1526	1490	13.88
38	B₁	1326	1294	0.82
39	B₁	1299	1268	0.52
40	B₁	1244	1214	0.00
41	B₁	941	918	0.45
42	B₁	778	759	0.79
43	B₁	686	669	2.99
44	B₁	226	221	0.00
45	B₁	125	122	0.00
46	B₁	60	59	0.00
47	B₂	3063	2990	47.26
48	B₂	2961	2890	16.64
49	B₂	2955	2884	47.06
50	B₂	2943	2872	0.30
51	B₂	1535	1499	1.47
52	B₂	1520	1483	1.55
53	B₂	1509	1473	0.24
54	B₂	1445	1411	2.55
55	B₂	1406	1372	0.82
56	B₂	1391	1357	1.85
57	B₂	1270	1240	1.32
58	B₂	1096	1070	2.61
59	B₂	1076	1051	2.16
60	B₂	1040	1015	0.31
61	B₂	872	851	1.82
62	B₂	472	460	0.10
63	B₂	236	230	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47350.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 46213.9 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/CEP-121G

A	B	C
0.39043	0.02318	0.02254

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
C2	0.000	1.307	-0.351
C3	0.000	-1.307	-0.351
C4	0.000	2.614	0.507
C5	0.000	-2.614	0.507
C6	0.000	3.912	-0.363
C7	0.000	-3.912	-0.363
H8	-0.893	0.000	1.164
H9	0.893	0.000	1.164
H10	-0.893	1.305	-1.009
H11	0.893	1.305	-1.009
H12	0.893	-1.305	-1.009
H13	-0.893	-1.305	-1.009
H14	0.892	2.607	1.164
H15	-0.892	2.607	1.164
H16	-0.892	-2.607	1.164
H17	0.892	-2.607	1.164
H18	0.000	4.818	0.268
H19	0.895	3.944	-1.010
H20	-0.895	3.944	-1.010
H21	0.000	-4.818	0.268
H22	-0.895	-3.944	-1.010
H23	0.895	-3.944	-1.010

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		1.5632	1.5632	2.6139	2.6139	4.0079	4.0079	1.1088	1.1088	2.1902	2.1902	2.1902	2.1902	2.8329	2.8329	2.8329	2.8329	4.8241	4.3193	4.3193	4.8241	4.3193	4.3193
C2	1.5632		2.6137	1.5637	4.0136	2.6056	5.2193	2.1912	2.1912	1.1088	1.1088	2.8376	2.8376	2.1866	2.1866	4.2908	4.2908	3.5654	2.8617	2.8617	6.1562	5.3671	5.3671
C3	1.5632	2.6137		4.0136	1.5637	5.2193	2.6056	2.1912	2.1912	2.8376	2.8376	1.1088	1.1088	4.2908	4.2908	2.1866	2.1866	6.1562	5.3671	5.3671	3.5654	2.8617	2.8617
C4	2.6139	1.5637	4.0136		5.2278	1.5631	6.5841	2.8392	2.8392	2.1928	2.1928	4.2958	4.2958	1.1073	1.1073	5.3374	5.3374	2.2172	2.2073	2.2073	7.4359	6.7903	6.7903
C5	2.6139	4.0136	1.5637	5.2278		6.5841	1.5631	2.8392	2.8392	4.2958	4.2958	2.1928	2.1928	5.3374	5.3374	1.1073	1.1073	7.4359	6.7903	6.7903	2.2172	2.2073	2.2073
C6	4.0079	2.6056	5.2193	1.5631	6.5841		7.8249	4.2938	4.2938	2.8306	2.8306	5.3326	5.3326	2.1975	2.1975	6.7553	6.7553	1.1037	1.1047	1.1047	8.7533	7.9336	7.9336
C7	4.0079	5.2193	2.6056	6.5841	1.5631	7.8249		4.2938	4.2938	5.3326	5.3326	2.8306	2.8306	6.7553	6.7553	2.1975	2.1975	8.7533	7.9336	7.9336	1.1037	1.1047	1.1047
H8	1.1088	2.1912	2.1912	2.8392	2.8392	4.2938	4.2938		1.7854	2.5350	3.1006	3.1006	2.5350	3.1595	2.6074	2.6074	3.1595	4.9815	4.8454	4.5037	4.9815	4.5037	4.8454
H9	1.1088	2.1912	2.1912	2.8392	2.8392	4.2938	4.2938	1.7854		3.1006	2.5350	2.5350	3.1006	2.6074	3.1595	3.1595	2.6074	4.9815	4.5037	4.8454	4.9815	4.8454	4.5037
H10	2.1902	1.1088	2.8376	2.1928	4.2958	2.8306	5.3326	2.5350	3.1006		1.7853	3.1624	2.6102	3.0984	2.5330	4.4753	4.8179	3.8429	3.1871	2.6388	6.3183	5.2491	5.5450
H11	2.1902	1.1088	2.8376	2.1928	4.2958	2.8306	5.3326	3.1006	2.5350	1.7853		2.6102	3.1624	2.5330	3.0984	4.8179	4.4753	3.8429	2.6388	3.1871	6.3183	5.5450	5.2491
H12	2.1902	2.8376	1.1088	4.2958	2.1928	5.3326	2.8306	3.1006	2.5350	3.1624	2.6102		1.7853	4.4753	4.8179	3.0984	2.5330	6.3183	5.2491	5.5450	3.8429	3.1871	2.6388
H13	2.1902	2.8376	1.1088	4.2958	2.1928	5.3326	2.8306	2.5350	3.1006	2.6102	3.1624	1.7853		4.8179	4.4753	2.5330	3.0984	6.3183	5.5450	5.2491	3.8429	2.6388	3.1871
H14	2.8329	2.1866	4.2908	1.1073	5.3374	2.1975	6.7553	3.1595	2.6074	3.0984	2.5330	4.4753	4.8179		1.7834	5.5113	5.2148	2.5466	2.5520	3.1151	7.5323	7.1300	6.9026
H15	2.8329	2.1866	4.2908	1.1073	5.3374	2.1975	6.7553	2.6074	3.1595	2.5330	3.0984	4.8179	4.4753	1.7834		5.2148	5.5113	2.5466	3.1151	2.5520	7.5323	6.9026	7.1300
H16	2.8329	4.2908	2.1866	5.3374	1.1073	6.7553	2.1975	2.6074	3.1595	4.4753	4.8179	3.0984	2.5330	5.5113	5.2148		1.7834	7.5323	7.1300	6.9026	2.5466	2.5520	3.1151
H17	2.8329	4.2908	2.1866	5.3374	1.1073	6.7553	2.1975	3.1595	2.6074	4.8179	4.4753	2.5330	3.0984	5.2148	5.5113	1.7834		7.5323	6.9026	7.1300	2.5466	3.1151	2.5520
H18	4.8241	3.5654	6.1562	2.2172	7.4359	1.1037	8.7533	4.9815	4.9815	3.8429	3.8429	6.3183	6.3183	2.5466	2.5466	7.5323	7.5323		1.7883	1.7883	9.6363	8.8999	8.8999
H19	4.3193	2.8617	5.3671	2.2073	6.7903	1.1047	7.9336	4.8454	4.5037	3.1871	2.6388	5.2491	5.5450	2.5520	3.1151	7.1300	6.9026	1.7883		1.7892	8.8999	8.0883	7.8879
H20	4.3193	2.8617	5.3671	2.2073	6.7903	1.1047	7.9336	4.5037	4.8454	2.6388	3.1871	5.5450	5.2491	3.1151	2.5520	6.9026	7.1300	1.7883	1.7892		8.8999	7.8879	8.0883
H21	4.8241	6.1562	3.5654	7.4359	2.2172	8.7533	1.1037	4.9815	4.9815	6.3183	6.3183	3.8429	3.8429	7.5323	7.5323	2.5466	2.5466	9.6363	8.8999	8.8999		1.7883	1.7883
H22	4.3193	5.3671	2.8617	6.7903	2.2073	7.9336	1.1047	4.5037	4.8454	5.2491	5.5450	3.1871	2.6388	7.1300	6.9026	2.5520	3.1151	8.8999	8.0883	7.8879	1.7883		1.7892
H23	4.3193	5.3671	2.8617	6.7903	2.2073	7.9336	1.1047	4.8454	4.5037	5.5450	5.2491	2.6388	3.1871	6.9026	7.1300	3.1151	2.5520	8.8999	7.8879	8.0883	1.7883	1.7892

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.426	C1	C2	H10	108.919
C1	C2	H11	108.919	C1	C3	C5	113.426
C1	C3	H12	108.919	C1	C3	H13	108.919
C2	C1	C3	113.439	C2	C1	H8	108.993
C2	C1	H9	108.993	C2	C4	C6	112.880
C2	C4	H14	108.695	C2	C4	H15	108.695
C3	C1	H8	108.993	C3	C1	H9	108.993
C3	C5	C7	112.880	C3	C5	H16	108.695
C3	C5	H17	108.695	C4	C2	H10	109.083
C4	C2	H11	109.083	C4	C6	H18	111.322
C4	C6	H19	110.482	C4	C6	H20	110.482
C5	C3	H12	109.083	C5	C3	H13	109.083
C5	C7	H21	111.322	C5	C7	H22	110.482
C5	C7	H23	110.482	C6	C4	H14	109.568
C6	C4	H15	109.568	C7	C5	H16	109.568
C7	C5	H17	109.568	H8	C1	H9	107.245
H10	C2	H11	107.226	H12	C3	H13	107.226
H14	C4	H15	107.274	H16	C5	H17	107.274
H18	C6	H19	108.146	H18	C6	H20	108.146
H19	C6	H20	108.155	H21	C7	H22	108.146
H21	C7	H23	108.146	H22	C7	H23	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.232
2	C	-0.234
3	C	-0.234
4	C	-0.200
5	C	-0.200
6	C	-0.454
7	C	-0.454
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120
18	H	0.145
19	H	0.137
20	H	0.137
21	H	0.145
22	H	0.137
23	H	0.137

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/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)