CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-197.663806
Energy at 298.15K	-197.676557
HF Energy	-197.663806
Nuclear repulsion energy	191.368455

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3014	40.73
2	A	3059	3007	73.80
3	A	3054	3001	40.01
4	A	3052	2999	83.08
5	A	3048	2995	46.94
6	A	3043	2990	8.93
7	A	3000	2948	27.78
8	A	2980	2929	23.72
9	A	2977	2926	55.91
10	A	2971	2920	54.49
11	A	2959	2909	42.13
12	A	2944	2894	13.37
13	A	1493	1467	5.97
14	A	1484	1458	10.27
15	A	1481	1455	7.13
16	A	1476	1451	9.91
17	A	1473	1447	2.04
18	A	1465	1440	0.27
19	A	1457	1432	0.24
20	A	1396	1372	5.41
21	A	1386	1362	3.79
22	A	1375	1352	5.49
23	A	1353	1330	0.27
24	A	1339	1316	2.40
25	A	1298	1276	3.32
26	A	1272	1250	1.92
27	A	1179	1158	0.22
28	A	1171	1150	1.39
29	A	1145	1125	2.57
30	A	1027	1009	0.36
31	A	1007	989	2.39
32	A	968	951	3.35
33	A	948	932	0.09
34	A	915	899	0.81
35	A	899	883	0.59
36	A	785	772	0.54
37	A	751	738	1.74
38	A	452	444	0.16
39	A	412	405	0.13
40	A	368	361	0.01
41	A	265	260	0.00
42	A	258	253	0.01
43	A	221	217	0.01
44	A	206	203	0.04
45	A	85	84	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34479.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 33886.5 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 B97D3/6-31+G**

A	B	C
0.24158	0.11076	0.08463

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.946	-0.613	0.291
H2	-2.212	0.003	-1.204
H3	-2.194	0.991	0.271
C4	-2.101	-0.035	-0.110
H5	-0.769	-1.735	-0.016
H6	-0.657	-0.667	1.383
C7	-0.762	-0.674	0.284
H8	0.352	-0.004	-1.431
C9	0.484	-0.003	-0.334
H10	-0.206	2.082	-0.175
H11	1.554	1.905	-0.311
H12	0.740	1.511	1.218
C13	0.647	1.458	0.122
H14	2.641	-0.370	-0.476
H15	1.663	-1.852	-0.359
H16	1.923	-0.841	1.080
C17	1.750	-0.814	-0.008

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7761	1.7713	1.0991	2.4682	2.5370	2.1855	3.7699	3.5393	3.8713	5.1911	4.3537	4.1507	5.6444	4.8171	4.9378	4.7101
H2	1.7761		1.7754	1.1006	2.5526	3.0921	2.1859	2.5738	2.8328	3.0667	4.3119	4.1054	3.4714	4.9212	4.3788	4.7986	4.2189
H3	1.7713	1.7754		1.0985	3.0890	2.5196	2.1965	3.2200	2.9197	2.3113	3.9011	3.1264	2.8834	5.0779	4.8330	4.5781	4.3464
C4	1.0991	1.1006	1.0985		2.1614	2.1712	1.5357	2.7863	2.5950	2.8424	4.1427	3.4966	3.1365	4.7678	4.1874	4.2730	3.9307
H5	2.4682	2.5526	3.0890	2.1614		1.7631	1.1023	2.5011	2.1613	3.8613	4.3279	3.7862	3.4954	3.7016	2.4594	3.0409	2.6826
H6	2.5370	3.0921	2.5196	2.1712	1.7631		1.1038	3.0618	2.1655	3.1915	3.7908	2.5925	2.7936	3.7969	3.1339	2.6033	2.7836
C7	2.1855	2.1859	2.1965	1.5357	1.1023	1.1038		2.1517	1.5438	2.8486	3.5164	2.8109	2.5604	3.4993	2.7713	2.8048	2.5324
H8	3.7699	2.5738	3.2200	2.7863	2.5011	3.0618	2.1517		1.1051	2.4979	2.5184	3.0766	2.1532	2.5071	2.5067	3.0778	2.1535
C9	3.5393	2.8328	2.9197	2.5950	2.1613	2.1655	1.5438	1.1051		2.2015	2.1873	2.1833	1.5387	2.1925	2.1933	2.1844	1.5387
H10	3.8713	3.0667	2.3113	2.8424	3.8613	3.1915	2.8486	2.4979	2.2015		1.7734	1.7778	1.0980	3.7690	4.3591	3.8272	3.4982
H11	5.1911	4.3119	3.9011	4.1427	4.3279	3.7908	3.5164	2.5184	2.1873	1.7734		1.7769	1.0995	2.5269	3.7588	3.1001	2.7425
H12	4.3537	4.1054	3.1264	3.4966	3.7862	2.5925	2.8109	3.0766	2.1833	1.7778	1.7769		1.1015	3.1661	3.8277	2.6365	2.8158
C13	4.1507	3.4714	2.8834	3.1365	3.4954	2.7936	2.5604	2.1532	1.5387	1.0980	1.0995	1.1015		2.7698	3.4952	2.7977	2.5282
H14	5.6444	4.9212	5.0779	4.7678	3.7016	3.7969	3.4993	2.5071	2.1925	3.7690	2.5269	3.1661	2.7698		1.7790	1.7768	1.0995
H15	4.8171	4.3788	4.8330	4.1874	2.4594	3.1339	2.7713	2.5067	2.1933	4.3591	3.7588	3.8277	3.4952	1.7790		1.7777	1.0997
H16	4.9378	4.7986	4.5781	4.2730	3.0409	2.6033	2.8048	3.0778	2.1844	3.8272	3.1001	2.6365	2.7977	1.7768	1.7777		1.1013
C17	4.7101	4.2189	4.3464	3.9307	2.6826	2.7836	2.5324	2.1535	1.5387	3.4982	2.7425	2.8158	2.5282	1.0995	1.0997	1.1013

picture of Butane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.608	H1	C4	H3	107.297
H1	C4	C7	111.096	H2	C4	H3	107.680
H2	C4	C7	110.952	H3	C4	C7	112.002
C4	C7	H5	108.681	C4	C7	H6	109.618
C4	C7	C9	115.287	H5	C7	H6	105.939
H5	C7	C9	108.311	H6	C7	C9	108.593
C7	C9	H8	107.363	C7	C9	C13	112.685
C7	C9	C17	110.543	H8	C9	C13	107.843
H8	C9	C17	107.729	C9	C13	H10	112.336
C9	C13	H11	110.980	C9	C13	H12	110.465
C9	C17	H14	111.474	C9	C17	H15	111.459
C9	C17	H16	110.557	H10	C13	H11	107.456
H10	C13	H12	107.818	H11	C13	H12	107.594
C13	C9	C17	110.468	H14	C17	H15	107.879
H14	C17	H16	107.616	H15	C17	H16	107.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.151
2	H	0.150
3	H	0.150
4	C	-0.617
5	H	0.138
6	H	0.139
7	C	-0.183
8	H	0.130
9	C	0.288
10	H	0.148
11	H	0.147
12	H	0.149
13	C	-0.627
14	H	0.148
15	H	0.146
16	H	0.148
17	C	-0.604

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

	x	y	z	Total
	-0.040	-0.035	-0.082	0.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.172	0.269	-0.233
y	0.269	-35.899	0.093
z	-0.233	0.093	-35.294

Traceless
	x	y	z
x	-0.575	0.269	-0.233
y	0.269	-0.166	0.093
z	-0.233	0.093	0.741

Polar
3z²-r²	1.482
x²-y²	-0.273
xy	0.269
xz	-0.233
yz	0.093

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

	x	y	z
x	10.320	-0.046	0.030
y	-0.046	9.365	-0.056
z	0.030	-0.056	8.431

<r²> (average value of r²) Å²

<r²>	159.399
(<r²>)^1/2	12.625

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)

using model chemistry: B97D3/6-31+G**

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 C5H12 (Butane, 2-methyl-)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂ (Butane, 2-methyl-)