CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-196.331813
Energy at 298.15K	-196.345037
HF Energy	-196.331813
Nuclear repulsion energy	192.569154

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2945	54.50
2	A	3266	2934	97.42
3	A	3260	2929	128.70
4	A	3258	2927	62.23
5	A	3255	2925	15.92
6	A	3248	2918	4.23
7	A	3215	2888	23.43
8	A	3202	2877	7.91
9	A	3198	2873	60.23
10	A	3191	2867	39.49
11	A	3183	2860	32.62
12	A	3171	2849	11.15
13	A	1661	1492	3.32
14	A	1654	1486	7.77
15	A	1651	1483	1.06
16	A	1646	1479	7.50
17	A	1642	1475	0.96
18	A	1635	1469	0.16
19	A	1629	1464	0.18
20	A	1573	1414	3.75
21	A	1567	1408	1.12
22	A	1559	1401	4.12
23	A	1535	1379	0.25
24	A	1503	1351	2.35
25	A	1458	1310	3.92
26	A	1419	1275	1.64
27	A	1319	1185	0.13
28	A	1303	1171	1.78
29	A	1272	1143	2.04
30	A	1126	1012	0.57
31	A	1109	996	1.16
32	A	1070	961	2.06
33	A	1045	939	0.06
34	A	1011	908	0.46
35	A	985	885	0.33
36	A	862	774	0.48
37	A	819	736	1.00
38	A	488	438	0.11
39	A	444	399	0.07
40	A	394	354	0.01
41	A	289	260	0.00
42	A	280	252	0.00
43	A	245	220	0.00
44	A	230	206	0.02
45	A	99	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37620.9 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 33802.4 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 HF/6-31G*

A	B	C
0.24421	0.11166	0.08532

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.927	-0.603	0.289
H2	-2.208	0.000	-1.192
H3	-2.194	0.985	0.260
C4	-2.096	-0.029	-0.112
H5	-0.776	-1.710	-0.007
H6	-0.667	-0.654	1.371
C7	-0.762	-0.663	0.287
H8	0.353	-0.003	-1.413
C9	0.480	-0.003	-0.331
H10	-0.174	2.076	-0.172
H11	1.558	1.881	-0.312
H12	0.757	1.509	1.204
C13	0.661	1.450	0.122
H14	2.616	-0.388	-0.473
H15	1.642	-1.843	-0.362
H16	1.911	-0.856	1.064
C17	1.735	-0.820	-0.009

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7532	1.7488	1.0857	2.4373	2.5061	2.1655	3.7429	3.5146	3.8682	5.1617	4.3432	4.1365	5.5994	4.7785	4.9061	4.6763
H2	1.7532		1.7543	1.0867	2.5266	3.0619	2.1722	2.5702	2.8233	3.0797	4.3009	4.0997	3.4727	4.8934	4.3487	4.7742	4.1981
H3	1.7488	1.7543		1.0847	3.0571	2.5004	2.1832	3.2025	2.9113	2.3356	3.8997	3.1417	2.8955	5.0557	4.8059	4.5701	4.3320
C4	1.0857	1.0867	1.0847		2.1400	2.1521	1.5296	2.7731	2.5860	2.8513	4.1285	3.4980	3.1375	4.7400	4.1623	4.2572	3.9133
H5	2.4373	2.5266	3.0571	2.1400		1.7398	1.0877	2.4834	2.1447	3.8374	4.2938	3.7656	3.4740	3.6707	2.4474	3.0161	2.6640
H6	2.5061	3.0619	2.5004	2.1521	1.7398		1.0890	3.0357	2.1535	3.1746	3.7695	2.5950	2.7839	3.7754	3.1225	2.6044	2.7752
C7	2.1655	2.1722	2.1832	1.5296	1.0877	1.0890		2.1370	1.5366	2.8387	3.4947	2.8048	2.5527	3.4738	2.7554	2.7907	2.5194
H8	3.7429	2.5702	3.2025	2.7731	2.4834	3.0357	2.1370		1.0896	2.4772	2.4924	3.0488	2.1355	2.4814	2.4807	3.0482	2.1336
C9	3.5146	2.8233	2.9113	2.5860	2.1447	2.1535	1.5366	1.0896		2.1851	2.1700	2.1719	1.5322	2.1752	2.1764	2.1725	1.5318
H10	3.8682	3.0797	2.3356	2.8513	3.8374	3.1746	2.8387	2.4772	2.1851		1.7493	1.7554	1.0845	3.7351	4.3236	3.8044	3.4730
H11	5.1617	4.3009	3.8997	4.1285	4.2938	3.7695	3.4947	2.4924	2.1700	1.7493		1.7544	1.0860	2.5085	3.7249	3.0830	2.7237
H12	4.3432	4.0997	3.1417	3.4980	3.7656	2.5950	2.8048	3.0488	2.1719	1.7554	1.7544		1.0876	3.1419	3.8045	2.6357	2.8026
C13	4.1365	3.4727	2.8955	3.1375	3.4740	2.7839	2.5527	2.1355	1.5322	1.0845	1.0860	1.0876		2.7491	3.4700	2.7870	2.5151
H14	5.5994	4.8934	5.0557	4.7400	3.6707	3.7754	3.4738	2.4814	2.1752	3.7351	2.5085	3.1419	2.7491		1.7547	1.7544	1.0860
H15	4.7785	4.3487	4.8059	4.1623	2.4474	3.1225	2.7554	2.4807	2.1764	4.3236	3.7249	3.8045	3.4700	1.7547		1.7551	1.0861
H16	4.9061	4.7742	4.5701	4.2572	3.0161	2.6044	2.7907	3.0482	2.1725	3.8044	3.0830	2.6357	2.7870	1.7544	1.7551		1.0873
C17	4.6763	4.1981	4.3320	3.9133	2.6640	2.7752	2.5194	2.1336	1.5318	3.4730	2.7237	2.8026	2.5151	1.0860	1.0861	1.0873

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	107.609	H1	C4	H3	107.369
H1	C4	C7	110.636	H2	C4	H3	107.788
H2	C4	C7	111.113	H3	C4	C7	112.128
C4	C7	H5	108.515	C4	C7	H6	109.390
C4	C7	C9	115.002	H5	C7	H6	106.129
H5	C7	C9	108.409	H6	C7	C9	109.025
C7	C9	H8	107.705	C7	C9	C13	112.576
C7	C9	C17	110.388	H8	C9	C13	107.885
H8	C9	C17	107.765	C9	C13	H10	112.114
C9	C13	H11	110.802	C9	C13	H12	110.857
C9	C17	H14	111.240	C9	C17	H15	111.341
C9	C17	H16	110.949	H10	C13	H11	107.407
H10	C13	H12	107.836	H11	C13	H12	107.634
C13	C9	C17	110.337	H14	C17	H15	107.767
H14	C17	H16	107.657	H15	C17	H16	107.716

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.161
2	H	0.156
3	H	0.160
4	C	-0.483
5	H	0.155
6	H	0.151
7	C	-0.296
8	H	0.152
9	C	-0.150
10	H	0.163
11	H	0.159
12	H	0.153
13	C	-0.478
14	H	0.159
15	H	0.158
16	H	0.154
17	C	-0.474

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

	x	y	z	Total
	-0.025	-0.033	-0.058	0.071
CHELPG	-0.020	-0.014	-0.041	0.048
AIM
ESP	-0.027	-0.007	-0.037	0.047

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.911	0.245	-0.196
y	0.245	-35.584	0.067
z	-0.196	0.067	-35.010

Traceless
	x	y	z
x	-0.614	0.245	-0.196
y	0.245	-0.124	0.067
z	-0.196	0.067	0.738

Polar
3z²-r²	1.475
x²-y²	-0.327
xy	0.245
xz	-0.196
yz	0.067

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

	x	y	z
x	8.306	0.036	-0.025
y	0.036	7.626	-0.001
z	-0.025	-0.001	7.130

<r²> (average value of r²) Å²

<r²>	157.951
(<r²>)^1/2	12.568

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

using model chemistry: HF/6-31G*

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 C5H12 (Butane, 2-methyl-)

using model chemistry: HF/6-31G*

States and conformations

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