CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-273.548157
Energy at 298.15K	-273.565605
Nuclear repulsion energy	320.203333

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	A	3169	3026	25.17
2	A	3162	3019	62.19
3	A	3156	3013	24.48
4	A	3152	3010	47.43
5	A	3151	3009	34.64
6	A	3149	3007	16.09
7	A	3130	2988	13.43
8	A	3109	2968	21.88
9	A	3094	2954	8.34
10	A	3083	2944	24.79
11	A	3082	2942	14.21
12	A	3079	2940	22.40
13	A	3077	2938	13.25
14	A	3066	2927	29.67
15	A	3055	2916	5.02
16	A	3049	2911	7.93
17	A	1616	1543	7.16
18	A	1607	1535	12.64
19	A	1606	1533	0.32
20	A	1603	1531	5.48
21	A	1599	1527	7.64
22	A	1598	1526	1.65
23	A	1592	1520	0.44
24	A	1585	1513	0.47
25	A	1575	1503	0.16
26	A	1494	1427	6.72
27	A	1492	1425	2.30
28	A	1483	1416	7.08
29	A	1445	1379	0.88
30	A	1426	1362	1.55
31	A	1424	1359	0.65
32	A	1399	1336	0.30
33	A	1393	1330	0.43
34	A	1367	1306	0.35
35	A	1353	1292	0.21
36	A	1327	1267	0.95
37	A	1259	1202	0.06
38	A	1224	1169	5.42
39	A	1198	1144	0.09
40	A	1123	1073	6.92
41	A	1096	1046	3.43
42	A	1061	1013	1.90
43	A	1035	988	0.55
44	A	1025	978	0.81
45	A	1007	961	3.39
46	A	952	909	2.90
47	A	917	875	0.61
48	A	888	848	1.15
49	A	845	806	1.63
50	A	794	758	2.08
51	A	769	734	3.53
52	A	520	496	0.46
53	A	443	423	0.26
54	A	386	368	0.21
55	A	330	315	0.07
56	A	309	295	0.00
57	A	270	258	0.00
58	A	251	240	0.01
59	A	222	212	0.03
60	A	158	151	0.04
61	A	115	109	0.01
62	A	81	77	0.00
63	A	70	67	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49044.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 46827.3 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
0.19118	0.03584	0.03240

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.129	-0.221
H2	-0.596	0.096	-1.321
C3	-0.766	1.596	0.241
C4	-1.722	-0.776	0.307
C5	0.795	-0.432	0.250
C6	-3.116	-0.426	-0.275
C7	2.025	0.255	-0.396
C8	3.352	-0.406	0.058
H9	-0.751	1.636	1.337
H10	0.035	2.237	-0.142
H11	-1.720	2.001	-0.110
H12	-1.747	-0.703	1.403
H13	-1.485	-1.819	0.054
H14	0.835	-1.505	0.012
H15	0.856	-0.337	1.345
H16	-3.870	-1.137	0.079
H17	-3.429	0.579	0.023
H18	-3.088	-0.470	-1.370
H19	2.041	1.318	-0.131
H20	1.935	0.188	-1.488
H21	4.215	0.083	-0.407
H22	3.458	-0.334	1.147
H23	3.362	-1.466	-0.219

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1009	1.5492	1.5537	1.5536	2.6011	2.6089	3.9735	2.1752	2.1958	2.1966	2.1685	2.1671	2.1708	2.1722	3.5427	2.8993	2.8272	2.8749	2.8124	4.7941	4.2844	4.2485
H2	1.1009		2.1716	2.1636	2.1641	2.7780	2.7840	4.2124	3.0763	2.5240	2.5210	3.0636	2.5195	2.5278	3.0668	3.7689	3.1727	2.5561	3.1403	2.5382	4.8971	4.7660	4.3962
C3	1.5492	2.1716		2.5585	2.5581	3.1429	3.1603	4.5818	1.0974	1.0946	1.0947	2.7566	3.4943	3.4966	2.7538	4.1394	2.8594	3.5009	2.8443	3.5018	5.2453	4.7312	5.1598
C4	1.5537	2.1636	2.5585		2.5411	1.5505	3.9492	5.0939	2.7976	3.5169	2.8083	1.0989	1.0987	2.6750	2.8143	2.1900	2.1978	2.1844	4.3287	4.1864	6.0414	5.2670	5.1580
C5	1.5536	2.1641	2.5581	2.5411		3.9458	1.5496	2.5647	2.8015	2.8021	3.5170	2.8036	2.6755	1.1001	1.1001	4.7211	4.3489	4.2075	2.1815	2.1691	3.5207	2.8122	2.8076
C6	2.6011	2.7780	3.1429	1.5505	3.9458		5.1869	6.4767	3.5280	4.1275	2.8045	2.1839	2.1700	4.1055	4.2910	1.0958	1.0939	1.0961	5.4455	5.2306	7.3497	6.7271	6.5616
C7	2.6089	2.7840	3.1603	3.9492	1.5496	5.1869		1.5506	3.5521	2.8200	4.1414	4.2866	4.1008	2.1630	2.1778	6.0757	5.4794	5.2551	1.0957	1.0980	2.1970	2.1864	2.1867
C8	3.9735	4.2124	4.5818	5.0939	2.5647	6.4767	1.5506		4.7585	4.2459	5.6164	5.2813	5.0389	2.7472	2.8083	7.2593	6.8524	6.5970	2.1741	2.1798	1.0955	1.0957	1.0957
H9	2.1752	3.0763	1.0974	2.7976	2.8015	3.5280	3.5521	4.7585		1.7793	1.7796	2.5437	3.7583	3.7602	2.5453	4.3595	3.1650	4.1507	3.1705	4.1588	5.4882	4.6517	5.3821
H10	2.1958	2.5240	1.0946	3.5169	2.8021	4.1275	2.8200	4.2459	1.7793		1.7708	3.7690	4.3353	3.8294	3.0835	5.1657	3.8439	4.3115	2.2064	3.1019	4.7100	4.4708	4.9788
H11	2.1966	2.5210	1.0947	2.8083	3.5170	2.8045	4.1414	5.6164	1.7796	1.7708		3.0990	3.8302	4.3394	3.7708	3.8089	2.2274	3.0925	3.8221	4.3061	6.2441	5.8176	6.1529
H12	2.1685	3.0636	2.7566	1.0989	2.8036	2.1839	4.2866	5.2813	2.5437	3.7690	3.0990		1.7702	3.0397	2.6294	2.5399	2.5258	3.0895	4.5587	4.7650	6.2797	5.2244	5.4141
H13	2.1671	2.5195	3.4943	1.0987	2.6755	2.1700	4.1008	5.0389	3.7583	4.3353	3.8302	1.7702		2.3409	3.0569	2.4811	3.0870	2.5331	4.7224	4.2539	6.0261	5.2759	4.8675
H14	2.1708	2.5278	3.4966	2.6750	1.1001	4.1055	2.1630	2.7472	3.7602	3.8294	4.3394	3.0397	2.3409		1.7721	4.7198	4.7458	4.2861	3.0729	2.5150	3.7579	3.0892	2.5385
H15	2.1722	3.0668	2.7538	2.8143	1.1001	4.2910	2.1778	2.8083	2.5453	3.0835	3.7708	2.6294	3.0569	1.7721		4.9583	4.5772	4.7904	2.5135	3.0759	3.8110	2.6095	3.1619
H16	3.5427	3.7689	4.1394	2.1900	4.7211	1.0958	6.0757	7.2593	4.3595	5.1657	3.8089	2.5399	2.4811	4.7198	4.9583		1.7728	1.7771	6.4041	6.1573	8.1912	7.4495	7.2463
H17	2.8993	3.1727	2.8594	2.1978	4.3489	1.0939	5.4794	6.8524	3.1650	3.8439	2.2274	2.5258	3.0870	4.7458	4.5772	1.7728		1.7769	5.5217	5.5865	7.6722	7.0380	7.0967
H18	2.8272	2.5561	3.5009	2.1844	4.2075	1.0961	5.2551	6.5970	4.1507	4.3115	3.0925	3.0895	2.5331	4.2861	4.7904	1.7771	1.7769		5.5711	5.0673	7.3870	7.0150	6.6277
H19	2.8749	3.1403	2.8443	4.3287	2.1815	5.4455	1.0957	2.1741	3.1705	2.2064	3.8221	4.5587	4.7224	3.0729	2.5135	6.4041	5.5217	5.5711		1.7691	2.5158	2.5238	3.0828
H20	2.8124	2.5382	3.5018	4.1864	2.1691	5.2306	1.0980	2.1798	4.1588	3.1019	4.3061	4.7650	4.2539	2.5150	3.0759	6.1573	5.5865	5.0673	1.7691		2.5252	3.0876	2.5265
H21	4.7941	4.8971	5.2453	6.0414	3.5207	7.3497	2.1970	1.0955	5.4882	4.7100	6.2441	6.2797	6.0261	3.7579	3.8110	8.1912	7.6722	7.3870	2.5158	2.5252		1.7777	1.7778
H22	4.2844	4.7660	4.7312	5.2670	2.8122	6.7271	2.1864	1.0957	4.6517	4.4708	5.8176	5.2244	5.2759	3.0892	2.6095	7.4495	7.0380	7.0150	2.5238	3.0876	1.7777		1.7763
H23	4.2485	4.3962	5.1598	5.1580	2.8076	6.5616	2.1867	1.0957	5.3821	4.9788	6.1529	5.4141	4.8675	2.5385	3.1619	7.2463	7.0967	6.6277	3.0828	2.5265	1.7778	1.7763

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	109.362	C1	C3	H10	111.143
C1	C3	H11	111.206	C1	C4	C6	113.845
C1	C4	H12	108.455	C1	C4	H13	108.357
C1	C5	C7	114.433	C1	C5	H14	108.575
C1	C5	H15	108.679	H2	C1	C3	108.881
H2	C1	C4	107.964	H2	C1	C5	108.010
C3	C1	C4	111.087	C3	C1	C5	111.066
C4	C1	C5	109.726	C4	C6	H16	110.520
C4	C6	H17	111.251	C4	C6	H18	110.064
C5	C7	C8	111.637	C5	C7	H19	109.922
C5	C7	H20	108.829	C6	C4	H12	109.856
C6	C4	H13	108.796	C7	C5	H14	108.239
C7	C5	H15	109.378	C7	C8	H21	111.085
C7	C8	H22	110.232	C7	C8	H23	110.253
C8	C7	H19	109.275	C8	C7	H20	109.585
H9	C3	H10	108.529	H9	C3	H11	108.549
H10	C3	H11	107.974	H12	C4	H13	107.324
H14	C5	H15	107.303	H16	C6	H17	108.120
H16	C6	H18	108.342	H17	C6	H18	108.457
H19	C7	H20	107.499	H21	C8	H22	108.442
H21	C8	H23	108.453	H22	C8	H23	108.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (3-methylhexane)

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 (3-methylhexane)

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

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)