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	-196.350433
Energy at 298.15K	-196.363664
Nuclear repulsion energy	192.563720

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	3261	2943	52.56
2	A	3250	2933	96.12
3	A	3243	2928	112.74
4	A	3241	2926	72.67
5	A	3239	2923	15.54
6	A	3231	2917	4.45
7	A	3198	2887	22.82
8	A	3181	2871	7.52
9	A	3177	2868	60.85
10	A	3170	2862	41.85
11	A	3164	2856	31.46
12	A	3153	2846	10.34
13	A	1644	1483	3.57
14	A	1636	1477	7.69
15	A	1634	1475	1.25
16	A	1629	1470	7.62
17	A	1625	1467	1.06
18	A	1618	1460	0.21
19	A	1612	1455	0.15
20	A	1558	1406	4.28
21	A	1552	1400	0.94
22	A	1544	1394	4.95
23	A	1523	1375	0.43
24	A	1492	1346	1.88
25	A	1447	1306	3.45
26	A	1410	1272	1.53
27	A	1311	1183	0.14
28	A	1296	1170	1.83
29	A	1266	1143	2.11
30	A	1121	1012	0.53
31	A	1104	996	1.34
32	A	1063	960	2.23
33	A	1039	938	0.07
34	A	1005	907	0.51
35	A	981	885	0.33
36	A	858	774	0.50
37	A	816	737	1.08
38	A	488	440	0.12
39	A	444	401	0.08
40	A	394	356	0.01
41	A	289	261	0.00
42	A	280	253	0.01
43	A	244	220	0.00
44	A	229	207	0.02
45	A	99	89	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37377.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33736.7 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
0.24418	0.11166	0.08531

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	1.372
C7	-0.762	-0.663	0.286
H8	0.353	-0.002	-1.413
C9	0.481	-0.003	-0.330
H10	-0.174	2.076	-0.173
H11	1.559	1.880	-0.313
H12	0.758	1.510	1.204
C13	0.661	1.450	0.122
H14	2.616	-0.389	-0.473
H15	1.641	-1.844	-0.363
H16	1.911	-0.857	1.064
C17	1.735	-0.821	-0.009

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7534	1.7490	1.0858	2.4373	2.5055	2.1650	3.7430	3.5147	3.8683	5.1620	4.3447	4.1371	5.5990	4.7774	4.9061	4.6759
H2	1.7534		1.7546	1.0869	2.5264	3.0622	2.1720	2.5705	2.8240	3.0801	4.3011	4.1013	3.4735	4.8934	4.3477	4.7748	4.1982
H3	1.7490	1.7546		1.0848	3.0573	2.5008	2.1830	3.2027	2.9116	2.3359	3.9004	3.1435	2.8963	5.0560	4.8056	4.5711	4.3324
C4	1.0858	1.0869	1.0848		2.1399	2.1522	1.5292	2.7731	2.5862	2.8513	4.1287	3.4996	3.1381	4.7399	4.1614	4.2576	3.9132
H5	2.4373	2.5264	3.0573	2.1399		1.7403	1.0880	2.4829	2.1444	3.8370	4.2935	3.7667	3.4740	3.6698	2.4459	3.0158	2.6632
H6	2.5055	3.0622	2.5008	2.1522	1.7403		1.0895	3.0362	2.1537	3.1748	3.7706	2.5968	2.7848	3.7758	3.1226	2.6051	2.7756
C7	2.1650	2.1720	2.1830	1.5292	1.0880	1.0895		2.1369	1.5365	2.8382	3.4948	2.8060	2.5529	3.4737	2.7551	2.7912	2.5195
H8	3.7430	2.5705	3.2027	2.7731	2.4829	3.0362	2.1369		1.0903	2.4769	2.4917	3.0492	2.1354	2.4810	2.4802	3.0486	2.1336
C9	3.5147	2.8240	2.9116	2.5862	2.1444	2.1537	1.5365	1.0903		2.1848	2.1698	2.1719	1.5320	2.1749	2.1761	2.1725	1.5316
H10	3.8683	3.0801	2.3359	2.8513	3.8370	3.1748	2.8382	2.4769	2.1848		1.7496	1.7557	1.0845	3.7351	4.3233	3.8052	3.4731
H11	5.1620	4.3011	3.9004	4.1287	4.2935	3.7706	3.4948	2.4917	2.1698	1.7496		1.7547	1.0861	2.5086	3.7251	3.0844	2.7242
H12	4.3447	4.1013	3.1435	3.4996	3.7667	2.5968	2.8060	3.0492	2.1719	1.7557	1.7547		1.0878	3.1419	3.8052	2.6368	2.8032
C13	4.1371	3.4735	2.8963	3.1381	3.4740	2.7848	2.5529	2.1354	1.5320	1.0845	1.0861	1.0878		2.7491	3.4701	2.7880	2.5154
H14	5.5990	4.8934	5.0560	4.7399	3.6698	3.7758	3.4737	2.4810	2.1749	3.7351	2.5086	3.1419	2.7491		1.7550	1.7548	1.0861
H15	4.7774	4.3477	4.8056	4.1614	2.4459	3.1226	2.7551	2.4802	2.1761	4.3233	3.7251	3.8052	3.4701	1.7550		1.7555	1.0861
H16	4.9061	4.7748	4.5711	4.2576	3.0158	2.6051	2.7912	3.0486	2.1725	3.8052	3.0844	2.6368	2.7880	1.7548	1.7555		1.0876
C17	4.6759	4.1982	4.3324	3.9132	2.6632	2.7756	2.5195	2.1336	1.5316	3.4731	2.7242	2.8032	2.5154	1.0861	1.0861	1.0876

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	107.611	H1	C4	H3	107.366
H1	C4	C7	110.625	H2	C4	H3	107.790
H2	C4	C7	111.115	H3	C4	C7	112.135
C4	C7	H5	108.522	C4	C7	H6	109.395
C4	C7	C9	115.047	H5	C7	H6	106.116
H5	C7	C9	108.370	H6	C7	C9	109.014
C7	C9	H8	107.666	C7	C9	C13	112.604
C7	C9	C17	110.408	H8	C9	C13	107.852
H8	C9	C17	107.738	C9	C13	H10	112.099
C9	C13	H11	110.787	C9	C13	H12	110.861
C9	C17	H14	111.227	C9	C17	H15	111.327
C9	C17	H16	110.951	H10	C13	H11	107.416
H10	C13	H12	107.848	H11	C13	H12	107.642
C13	C9	C17	110.381	H14	C17	H15	107.781
H14	C17	H16	107.661	H15	C17	H16	107.723

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	H	0.112	0.053
2	H	0.109	0.039
3	H	0.112	0.047
4	C	-0.335	-0.214
5	H	0.108	-0.021
6	H	0.104	-0.022
7	C	-0.201	0.072
8	H	0.107	-0.070
9	C	-0.125	0.379
10	H	0.113	0.044
11	H	0.110	0.046
12	H	0.106	0.052
13	C	-0.323	-0.255
14	H	0.110	0.089
15	H	0.109	0.070
16	H	0.107	0.072
17	C	-0.321	-0.381

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

	x	y	z	Total
	-0.024	-0.029	-0.053	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.824	0.226	-0.179
y	0.226	-35.527	0.064
z	-0.179	0.064	-34.986

Traceless
	x	y	z
x	-0.567	0.226	-0.179
y	0.226	-0.122	0.064
z	-0.179	0.064	0.689

Polar
3z²-r²	1.378
x²-y²	-0.297
xy	0.226
xz	-0.179
yz	0.064

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

	x	y	z
x	8.487	0.029	-0.022
y	0.029	7.778	-0.002
z	-0.022	-0.002	7.245

<r²> (average value of r²) Å²

<r²>	157.928
(<r²>)^1/2	12.567

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-)