CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-276.399822
Energy at 298.15K	-276.417023
Nuclear repulsion energy	320.927258

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3017	30.90
2	A	3102	3009	62.38
3	A	3096	3004	36.72
4	A	3094	3001	20.32
5	A	3092	2999	52.31
6	A	3090	2998	54.42
7	A	3056	2964	39.14
8	A	3041	2950	25.96
9	A	3026	2935	20.67
10	A	3025	2934	5.72
11	A	3023	2932	29.60
12	A	3021	2930	41.33
13	A	3012	2922	49.71
14	A	3005	2915	34.56
15	A	2991	2901	10.88
16	A	2976	2887	10.44
17	A	1485	1441	7.47
18	A	1482	1438	2.79
19	A	1480	1435	3.13
20	A	1472	1428	1.97
21	A	1470	1426	3.04
22	A	1469	1425	6.34
23	A	1466	1422	3.14
24	A	1461	1417	0.36
25	A	1450	1407	0.18
26	A	1402	1360	5.38
27	A	1399	1357	1.99
28	A	1398	1356	0.36
29	A	1389	1347	1.23
30	A	1372	1331	1.50
31	A	1369	1328	0.97
32	A	1329	1289	0.05
33	A	1317	1278	0.72
34	A	1294	1255	1.11
35	A	1277	1239	1.43
36	A	1248	1210	3.67
37	A	1190	1154	0.01
38	A	1170	1135	4.45
39	A	1168	1133	1.96
40	A	1091	1058	1.04
41	A	1062	1030	0.55
42	A	1048	1016	0.16
43	A	1033	1002	0.44
44	A	995	965	3.74
45	A	966	937	2.24
46	A	940	911	1.97
47	A	885	858	0.85
48	A	865	839	0.53
49	A	823	798	0.22
50	A	776	753	3.10
51	A	747	724	1.60
52	A	503	488	0.16
53	A	438	425	0.16
54	A	375	363	0.14
55	A	320	310	0.03
56	A	293	284	0.00
57	A	264	256	0.00
58	A	248	241	0.00
59	A	217	210	0.07
60	A	153	148	0.02
61	A	108	104	0.01
62	A	77	75	0.00
63	A	64	62	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47302.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 45882.9 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 B3LYP/cc-pVDZ

A	B	C
0.19124	0.03611	0.03254

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.140	-0.209
H2	-0.592	0.114	-1.318
C3	-0.769	1.599	0.229
C4	-1.713	-0.769	0.292
C5	0.790	-0.419	0.244
C6	-3.102	-0.445	-0.265
C7	2.024	0.253	-0.371
C8	3.336	-0.416	0.049
H9	-0.757	1.681	1.331
H10	0.024	2.255	-0.163
H11	-1.729	2.007	-0.125
H12	-1.739	-0.731	1.398
H13	-1.462	-1.813	0.034
H14	0.823	-1.497	0.001
H15	0.854	-0.358	1.348
H16	-3.846	-1.180	0.081
H17	-3.457	0.550	0.048
H18	-3.103	-0.466	-1.369
H19	2.056	1.319	-0.089
H20	1.936	0.231	-1.474
H21	4.207	0.081	-0.408
H22	3.469	-0.383	1.144
H23	3.359	-1.477	-0.253

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		1.1088	1.5358	1.5419	1.5413	2.5962	2.6038	3.9561	2.1866	2.1974	2.1971	2.1689	2.1604	2.1624	2.1704	3.5417	2.9242	2.8487	2.8837	2.8105	4.7845	4.2939	4.2520
H2	1.1088		2.1520	2.1513	2.1522	2.7785	2.7847	4.1917	3.0824	2.5095	2.5101	3.0671	2.5095	2.5172	3.0693	3.7713	3.2038	2.5782	3.1581	2.5349	4.8845	4.7740	4.3903
C3	1.5358	2.1520		2.5497	2.5503	3.1404	3.1580	4.5761	1.1049	1.1010	1.1010	2.7813	3.4876	3.4895	2.7782	4.1489	2.8906	3.5021	2.8570	3.4766	5.2417	4.7668	5.1710
C4	1.5419	2.1513	2.5497		2.5272	1.5314	3.9296	5.0663	2.8275	3.5162	2.8070	1.1068	1.1049	2.6547	2.8052	2.1833	2.2004	2.1876	4.3255	4.1748	6.0213	5.2648	5.1502
C5	1.5413	2.1522	2.5503	2.5272		3.9248	1.5335	2.5531	2.8259	2.8109	3.5164	2.7975	2.6572	1.1060	1.1077	4.7011	4.3602	4.2144	2.1764	2.1649	3.5146	2.8259	2.8229
C6	2.5962	2.7785	3.1404	1.5314	3.9248		5.1735	6.4448	3.5446	4.1311	2.8135	2.1689	2.1563	4.0724	4.2726	1.1021	1.1019	1.1038	5.4540	5.2242	7.3291	6.7198	6.5430
C7	2.6038	2.7847	3.1580	3.9296	1.5335	5.1735		1.5311	3.5596	2.8374	4.1494	4.2728	4.0722	2.1543	2.1677	6.0590	5.5043	5.2722	1.1038	1.1061	2.1907	2.1879	2.1885
C8	3.9561	4.1917	4.5761	5.0663	2.5531	6.4448	1.5311		4.7740	4.2595	5.6165	5.2607	4.9972	2.7355	2.8021	7.2225	6.8605	6.5933	2.1601	2.1669	1.1020	1.1036	1.1035
H9	2.1866	3.0824	1.1049	2.8275	2.8259	3.5446	3.5596	4.7740		1.7803	1.7803	2.6052	3.7939	3.7910	2.5992	4.3923	3.1958	4.1716	3.1723	4.1496	5.4981	4.7065	5.4249
H10	2.1974	2.5095	1.1010	3.5162	2.8109	4.1311	2.8374	4.2595	1.7803		1.7703	3.8023	4.3355	3.8398	3.1306	5.1801	3.8812	4.3167	2.2385	3.0770	4.7209	4.5309	5.0059
H11	2.1971	2.5101	1.1010	2.8070	3.5164	2.8135	4.1494	5.6165	1.7803	1.7703		3.1328	3.8329	4.3370	3.7992	3.8318	2.2667	3.0904	3.8470	4.2895	6.2470	5.8593	6.1678
H12	2.1689	3.0671	2.7813	1.1068	2.7975	2.1689	4.2728	5.2607	2.6052	3.8023	3.1328		1.7639	3.0181	2.6201	2.5252	2.5325	3.0962	4.5631	4.7622	6.2675	5.2258	5.4112
H13	2.1604	2.5095	3.4876	1.1049	2.6572	2.1563	4.0722	4.9972	3.7939	4.3355	3.8329	1.7639		2.3077	3.0347	2.4673	3.0927	2.5449	4.7126	4.2425	5.9938	5.2529	4.8419
H14	2.1624	2.5172	3.4895	2.6547	1.1060	4.0724	2.1543	2.7355	3.7910	3.8398	4.3370	3.0181	2.3077		1.7648	4.6813	4.7449	4.2849	3.0760	2.5296	3.7559	3.0896	2.5487
H15	2.1704	3.0693	2.7782	2.8052	1.1077	4.2726	2.1677	2.8021	2.5992	3.1306	3.7992	2.6201	3.0347	1.7648		4.9368	4.5931	4.8013	2.5156	3.0793	3.8108	2.6230	3.1772
H16	3.5417	3.7713	4.1489	2.1833	4.7011	1.1021	6.0590	7.2225	4.3923	5.1801	3.8318	2.5252	2.4673	4.6813	4.9368		1.7737	1.7786	6.4121	6.1514	8.1663	7.4346	7.2197
H17	2.9242	3.2038	2.8906	2.2004	4.3602	1.1019	5.5043	6.8605	3.1958	3.8812	2.2667	2.5325	3.0927	4.7449	4.5931	1.7737		1.7786	5.5680	5.6120	7.6918	7.0732	7.1175
H18	2.8487	2.5782	3.5021	2.1876	4.2144	1.1038	5.2722	6.5933	4.1716	4.3167	3.0904	3.0962	2.5449	4.2849	4.8013	1.7786	1.7786		5.6075	5.0882	7.3937	7.0364	6.6359
H19	2.8837	3.1581	2.8570	4.3255	2.1764	5.4540	1.1038	2.1601	3.1723	2.2385	3.8470	4.5631	4.7126	3.0760	2.5156	6.4121	5.5680	5.6075		1.7647	2.5024	2.5322	3.0894
H20	2.8105	2.5349	3.4766	4.1748	2.1649	5.2242	1.1061	2.1669	4.1496	3.0770	4.2895	4.7622	4.2425	2.5296	3.0793	6.1514	5.6120	5.0882	1.7647		2.5137	3.0947	2.5366
H21	4.7845	4.8845	5.2417	6.0213	3.5146	7.3291	2.1907	1.1020	5.4981	4.7209	6.2470	6.2675	5.9938	3.7559	3.8108	8.1663	7.6918	7.3937	2.5024	2.5137		1.7796	1.7801
H22	4.2939	4.7740	4.7668	5.2648	2.8259	6.7198	2.1879	1.1036	4.7065	4.5309	5.8593	5.2258	5.2529	3.0896	2.6230	7.4346	7.0732	7.0364	2.5322	3.0947	1.7796		1.7778
H23	4.2520	4.3903	5.1710	5.1502	2.8229	6.5430	2.1885	1.1035	5.4249	5.0059	6.1678	5.4112	4.8419	2.5487	3.1772	7.2197	7.1175	6.6359	3.0894	2.5366	1.7801	1.7778

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	110.736	C1	C3	H10	111.831
C1	C3	H11	111.806	C1	C4	C6	115.291
C1	C4	H12	108.831	C1	C4	H13	108.284
C1	C5	C7	115.732	C1	C5	H14	108.416
C1	C5	H15	108.931	H2	C1	C3	107.829
H2	C1	C4	107.370	H2	C1	C5	107.485
C3	C1	C4	111.873	C3	C1	C5	111.947
C4	C1	C5	110.104	C4	C6	H16	110.950
C4	C6	H17	112.330	C4	C6	H18	111.192
C5	C7	C8	112.837	C5	C7	H19	110.159
C5	C7	H20	109.126	C6	C4	H12	109.541
C6	C4	H13	108.677	C7	C5	H14	108.316
C7	C5	H15	109.251	C7	C8	H21	111.568
C7	C8	H22	111.247	C7	C8	H23	111.303
C8	C7	H19	109.053	C8	C7	H20	109.450
H9	C3	H10	107.616	H9	C3	H11	107.611
H10	C3	H11	107.017	H12	C4	H13	105.789
H14	C5	H15	105.729	H16	C6	H17	107.175
H16	C6	H18	107.470	H17	C6	H18	107.487
H19	C7	H20	105.984	H21	C8	H22	107.577
H21	C8	H23	107.627	H22	C8	H23	107.309

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	H	-0.020
3	C	0.031
4	C	-0.004
5	C	0.028
6	C	-0.002
7	C	-0.034
8	C	-0.004
9	H	0.012
10	H	0.012
11	H	0.011
12	H	-0.002
13	H	-0.004
14	H	-0.009
15	H	-0.006
16	H	0.012
17	H	0.020
18	H	0.015
19	H	0.011
20	H	0.002
21	H	0.010
22	H	0.016
23	H	0.015

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.005	0.004	-0.062	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.416	0.316	-0.204
y	0.316	-48.785	0.219
z	-0.204	0.219	-48.429

Traceless
	x	y	z
x	-0.809	0.316	-0.204
y	0.316	0.138	0.219
z	-0.204	0.219	0.671

Polar
3z²-r²	1.343
x²-y²	-0.631
xy	0.316
xz	-0.204
yz	0.219

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.241	0.020	0.035
y	0.020	11.382	-0.062
z	0.035	-0.062	10.636

<r²> (average value of r²) Å²

<r²>	364.765
(<r²>)^1/2	19.099

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

using model chemistry: B3LYP/cc-pVDZ

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: B3LYP/cc-pVDZ

States and conformations

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