CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-48.602387
Energy at 298.15K	-48.619567
HF Energy	-47.732879
Nuclear repulsion energy	176.011312

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3014	58.94
2	A₁	3085	2929	105.36
3	A₁	3078	2922	55.41
4	A₁	3073	2917	34.09
5	A₁	3068	2913	0.01
6	A₁	1534	1457	14.23
7	A₁	1527	1450	0.13
8	A₁	1517	1440	0.19
9	A₁	1514	1437	0.01
10	A₁	1447	1373	4.60
11	A₁	1428	1356	0.33
12	A₁	1326	1259	0.05
13	A₁	1183	1123	1.29
14	A₁	1105	1050	0.89
15	A₁	1034	982	0.00
16	A₁	933	886	1.87
17	A₁	416	395	0.06
18	A₁	305	289	0.00
19	A₁	97	92	0.00
20	A₂	3178	3017	0.00
21	A₂	3147	2988	0.00
22	A₂	3125	2967	0.00
23	A₂	1529	1452	0.00
24	A₂	1360	1291	0.00
25	A₂	1352	1284	0.00
26	A₂	1262	1198	0.00
27	A₂	1049	996	0.00
28	A₂	856	813	0.00
29	A₂	735	697	0.00
30	A₂	242	230	0.00
31	A₂	143	136	0.00
32	A₂	75	71	0.00
33	B₁	3178	3017	172.75
34	B₁	3155	2995	106.29
35	B₁	3137	2978	0.88
36	B₁	3115	2958	0.26
37	B₁	1529	1452	16.54
38	B₁	1367	1298	0.91
39	B₁	1317	1250	0.08
40	B₁	1210	1149	0.29
41	B₁	953	905	0.92
42	B₁	778	739	1.36
43	B₁	718	681	8.78
44	B₁	244	232	0.00
45	B₁	147	139	0.00
46	B₁	65	62	0.00
47	B₂	3174	3014	31.28
48	B₂	3084	2928	3.18
49	B₂	3077	2922	56.14
50	B₂	3069	2913	0.01
51	B₂	1532	1454	1.45
52	B₂	1519	1442	0.58
53	B₂	1513	1436	0.11
54	B₂	1449	1376	1.08
55	B₂	1444	1371	1.80
56	B₂	1388	1318	1.20
57	B₂	1254	1191	1.73
58	B₂	1114	1058	2.10
59	B₂	1098	1042	3.46
60	B₂	1077	1022	0.01
61	B₂	904	858	3.21
62	B₂	482	458	0.10
63	B₂	241	229	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48614.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 46154.6 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 MP2/CEP-31G*

A	B	C
0.39178	0.02389	0.02321

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
C2	0.000	1.286	-0.346
C3	0.000	-1.286	-0.346
C4	0.000	2.574	0.505
C5	0.000	-2.574	0.505
C6	0.000	3.852	-0.364
C7	0.000	-3.852	-0.364
H8	-0.889	0.000	1.168
H9	0.889	0.000	1.168
H10	-0.889	1.284	-1.008
H11	0.889	1.284	-1.008
H12	0.889	-1.284	-1.008
H13	-0.889	-1.284	-1.008
H14	0.889	2.571	1.165
H15	-0.889	2.571	1.165
H16	-0.889	-2.571	1.165
H17	0.889	-2.571	1.165
H18	0.000	4.764	0.260
H19	0.893	3.881	-1.015
H20	-0.893	3.881	-1.015
H21	0.000	-4.764	0.260
H22	-0.893	-3.881	-1.015
H23	0.893	-3.881	-1.015

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		1.5429	1.5429	2.5739	2.5739	3.9488	3.9488	1.1086	1.1086	2.1759	2.1759	2.1759	2.1759	2.7986	2.7986	2.7986	2.7986	4.7700	4.2630	4.2630	4.7700	4.2630	4.2630
C2	1.5429		2.5720	1.5433	3.9525	2.5656	5.1376	2.1767	2.1767	1.1087	1.1087	2.7993	2.7993	2.1732	2.1732	4.2364	4.2364	3.5300	2.8246	2.8246	6.0799	5.2860	5.2860
C3	1.5429	2.5720		3.9525	1.5433	5.1376	2.5656	2.1767	2.1767	2.7993	2.7993	1.1087	1.1087	4.2364	4.2364	2.1732	2.1732	6.0799	5.2860	5.2860	3.5300	2.8246	2.8246
C4	2.5739	1.5433	3.9525		5.1478	1.5450	6.4839	2.8030	2.8030	2.1775	2.1775	4.2385	4.2385	1.1072	1.1072	5.2625	5.2625	2.2033	2.1942	2.1942	7.3416	6.6910	6.6910
C5	2.5739	3.9525	1.5433	5.1478		6.4839	1.5450	2.8030	2.8030	4.2385	4.2385	2.1775	2.1775	5.2625	5.2625	1.1072	1.1072	7.3416	6.6910	6.6910	2.2033	2.1942	2.1942
C6	3.9488	2.5656	5.1376	1.5450	6.4839		7.7032	4.2396	4.2396	2.7921	2.7921	5.2520	5.2520	2.1835	2.1835	6.6614	6.6614	1.1051	1.1055	1.1055	8.6378	7.8110	7.8110
C7	3.9488	5.1376	2.5656	6.4839	1.5450	7.7032		4.2396	4.2396	5.2520	5.2520	2.7921	2.7921	6.6614	6.6614	2.1835	2.1835	8.6378	7.8110	7.8110	1.1051	1.1055	1.1055
H8	1.1086	2.1767	2.1767	2.8030	2.8030	4.2396	4.2396		1.7787	2.5272	3.0903	3.0903	2.5272	3.1258	2.5708	2.5708	3.1258	4.9303	4.7963	4.4528	4.9303	4.4528	4.7963
H9	1.1086	2.1767	2.1767	2.8030	2.8030	4.2396	4.2396	1.7787		3.0903	2.5272	2.5272	3.0903	2.5708	3.1258	3.1258	2.5708	4.9303	4.4528	4.7963	4.9303	4.7963	4.4528
H10	2.1759	1.1087	2.7993	2.1775	4.2385	2.7921	5.2520	2.5272	3.0903		1.7785	3.1243	2.5687	3.0882	2.5251	4.4253	4.7691	3.8084	3.1494	2.5964	6.2431	5.1652	5.4641
H11	2.1759	1.1087	2.7993	2.1775	4.2385	2.7921	5.2520	3.0903	2.5272	1.7785		2.5687	3.1243	2.5251	3.0882	4.7691	4.4253	3.8084	2.5964	3.1494	6.2431	5.4641	5.1652
H12	2.1759	2.7993	1.1087	4.2385	2.1775	5.2520	2.7921	3.0903	2.5272	3.1243	2.5687		1.7785	4.4253	4.7691	3.0882	2.5251	6.2431	5.1652	5.4641	3.8084	3.1494	2.5964
H13	2.1759	2.7993	1.1087	4.2385	2.1775	5.2520	2.7921	2.5272	3.0903	2.5687	3.1243	1.7785		4.7691	4.4253	2.5251	3.0882	6.2431	5.4641	5.1652	3.8084	2.5964	3.1494
H14	2.7986	2.1732	4.2364	1.1072	5.2625	2.1835	6.6614	3.1258	2.5708	3.0882	2.5251	4.4253	4.7691		1.7775	5.4402	5.1416	2.5331	2.5430	3.1052	7.4433	7.0391	6.8099
H15	2.7986	2.1732	4.2364	1.1072	5.2625	2.1835	6.6614	2.5708	3.1258	2.5251	3.0882	4.7691	4.4253	1.7775		5.1416	5.4402	2.5331	3.1052	2.5430	7.4433	6.8099	7.0391
H16	2.7986	4.2364	2.1732	5.2625	1.1072	6.6614	2.1835	2.5708	3.1258	4.4253	4.7691	3.0882	2.5251	5.4402	5.1416		1.7775	7.4433	7.0391	6.8099	2.5331	2.5430	3.1052
H17	2.7986	4.2364	2.1732	5.2625	1.1072	6.6614	2.1835	3.1258	2.5708	4.7691	4.4253	2.5251	3.0882	5.1416	5.4402	1.7775		7.4433	6.8099	7.0391	2.5331	3.1052	2.5430
H18	4.7700	3.5300	6.0799	2.2033	7.3416	1.1051	8.6378	4.9303	4.9303	3.8084	3.8084	6.2431	6.2431	2.5331	2.5331	7.4433	7.4433		1.7895	1.7895	9.5272	8.7834	8.7834
H19	4.2630	2.8246	5.2860	2.1942	6.6910	1.1055	7.8110	4.7963	4.4528	3.1494	2.5964	5.1652	5.4641	2.5430	3.1052	7.0391	6.8099	1.7895		1.7864	8.7834	7.9645	7.7616
H20	4.2630	2.8246	5.2860	2.1942	6.6910	1.1055	7.8110	4.4528	4.7963	2.5964	3.1494	5.4641	5.1652	3.1052	2.5430	6.8099	7.0391	1.7895	1.7864		8.7834	7.7616	7.9645
H21	4.7700	6.0799	3.5300	7.3416	2.2033	8.6378	1.1051	4.9303	4.9303	6.2431	6.2431	3.8084	3.8084	7.4433	7.4433	2.5331	2.5331	9.5272	8.7834	8.7834		1.7895	1.7895
H22	4.2630	5.2860	2.8246	6.6910	2.1942	7.8110	1.1055	4.4528	4.7963	5.1652	5.4641	3.1494	2.5964	7.0391	6.8099	2.5430	3.1052	8.7834	7.9645	7.7616	1.7895		1.7864
H23	4.2630	5.2860	2.8246	6.6910	2.1942	7.8110	1.1055	4.7963	4.4528	5.4641	5.1652	2.5964	3.1494	6.8099	7.0391	3.1052	2.5430	8.7834	7.7616	7.9645	1.7895	1.7864

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.022	C1	C2	H10	109.193
C1	C2	H11	109.193	C1	C3	C5	113.022
C1	C3	H12	109.193	C1	C3	H13	109.193
C2	C1	C3	112.918	C2	C1	H8	109.260
C2	C1	H9	109.260	C2	C4	C6	112.352
C2	C4	H14	109.042	C2	C4	H15	109.042
C3	C1	H8	109.260	C3	C1	H9	109.260
C3	C5	C7	112.352	C3	C5	H16	109.042
C3	C5	H17	109.042	C4	C2	H10	109.289
C4	C2	H11	109.289	C4	C6	H18	111.402
C4	C6	H19	110.658	C4	C6	H20	110.658
C5	C3	H12	109.289	C5	C3	H13	109.289
C5	C7	H21	111.402	C5	C7	H22	110.658
C5	C7	H23	110.658	C6	C4	H14	109.730
C6	C4	H15	109.730	C7	C5	H16	109.730
C7	C5	H17	109.730	H8	C1	H9	106.689
H10	C2	H11	106.656	H12	C3	H13	106.656
H14	C4	H15	106.785	H16	C5	H17	106.785
H18	C6	H19	108.097	H18	C6	H20	108.097
H19	C6	H20	107.800	H21	C7	H22	108.097
H21	C7	H23	108.097	H22	C7	H23	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	C	-0.278
3	C	-0.278
4	C	-0.138
5	C	-0.138
6	C	-0.360
7	C	-0.360
8	H	0.099
9	H	0.099
10	H	0.101
11	H	0.101
12	H	0.101
13	H	0.101
14	H	0.101
15	H	0.101
16	H	0.101
17	H	0.101
18	H	0.162
19	H	0.117
20	H	0.117
21	H	0.162
22	H	0.117
23	H	0.117

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-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: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)