CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-196.352804
Energy at 298.15K	-196.366053
Nuclear repulsion energy	192.313693

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2954	54.29
2	A	3232	2943	100.74
3	A	3225	2937	118.19
4	A	3223	2935	77.32
5	A	3220	2932	17.84
6	A	3212	2925	5.89
7	A	3182	2898	22.23
8	A	3163	2880	7.88
9	A	3159	2877	69.37
10	A	3152	2870	44.91
11	A	3147	2865	28.10
12	A	3135	2855	9.08
13	A	1613	1469	4.04
14	A	1605	1461	10.05
15	A	1603	1460	1.76
16	A	1597	1454	8.56
17	A	1593	1450	1.72
18	A	1586	1444	0.34
19	A	1581	1440	0.29
20	A	1528	1392	6.19
21	A	1524	1388	0.06
22	A	1516	1381	6.92
23	A	1501	1367	0.89
24	A	1470	1339	0.93
25	A	1428	1300	2.46
26	A	1392	1267	1.43
27	A	1295	1179	0.22
28	A	1283	1168	1.54
29	A	1255	1143	2.11
30	A	1118	1018	0.48
31	A	1097	999	1.53
32	A	1049	955	1.64
33	A	1031	939	0.12
34	A	989	901	0.37
35	A	979	891	0.36
36	A	849	773	0.35
37	A	812	740	1.08
38	A	487	444	0.11
39	A	445	405	0.08
40	A	395	360	0.01
41	A	290	264	0.01
42	A	280	255	0.01
43	A	243	221	0.00
44	A	227	207	0.02
45	A	99	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37026.8 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 33716.6 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/aug-cc-pVDZ

A	B	C
0.24376	0.11157	0.08522

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.928	-0.612	0.289
H2	-2.208	0.007	-1.196
H3	-2.196	0.985	0.272
C4	-2.096	-0.030	-0.110
H5	-0.775	-1.715	-0.020
H6	-0.666	-0.662	1.373
C7	-0.761	-0.665	0.283
H8	0.356	-0.003	-1.417
C9	0.482	-0.003	-0.329
H10	-0.183	2.077	-0.180
H11	1.560	1.884	-0.313
H12	0.749	1.513	1.209
C13	0.657	1.451	0.121
H14	2.622	-0.382	-0.474
H15	1.644	-1.846	-0.363
H16	1.914	-0.854	1.071
C17	1.737	-0.819	-0.007

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7623	1.7574	1.0909	2.4389	2.5094	2.1676	3.7506	3.5191	3.8715	5.1707	4.3457	4.1402	5.6070	4.7808	4.9110	4.6797
H2	1.7623		1.7641	1.0922	2.5304	3.0703	2.1753	2.5739	2.8266	3.0690	4.3012	4.0981	3.4686	4.8992	4.3553	4.7825	4.2029
H3	1.7574	1.7641		1.0899	3.0654	2.5040	2.1869	3.2161	2.9173	2.3345	3.9060	3.1354	2.8951	5.0636	4.8135	4.5734	4.3367
C4	1.0909	1.0922	1.0899		2.1427	2.1552	1.5293	2.7787	2.5876	2.8471	4.1318	3.4950	3.1352	4.7450	4.1655	4.2608	3.9152
H5	2.4389	2.5304	3.0654	2.1427		1.7489	1.0927	2.4821	2.1463	3.8406	4.2998	3.7746	3.4776	3.6768	2.4469	3.0263	2.6673
H6	2.5094	3.0703	2.5040	2.1552	1.7489		1.0942	3.0434	2.1564	3.1856	3.7791	2.6002	2.7902	3.7814	3.1229	2.6045	2.7758
C7	2.1676	2.1753	2.1869	1.5293	1.0927	1.0942		2.1391	1.5360	2.8399	3.4986	2.8072	2.5528	3.4783	2.7568	2.7953	2.5203
H8	3.7506	2.5739	3.2161	2.7787	2.4821	3.0434	2.1391		1.0950	2.4787	2.4956	3.0568	2.1380	2.4832	2.4830	3.0561	2.1357
C9	3.5191	2.8266	2.9173	2.5876	2.1463	2.1564	1.5360	1.0950		2.1879	2.1729	2.1752	1.5320	2.1780	2.1793	2.1760	1.5316
H10	3.8715	3.0690	2.3345	2.8471	3.8406	3.1856	2.8399	2.4787	2.1879		1.7578	1.7646	1.0894	3.7411	4.3308	3.8144	3.4783
H11	5.1707	4.3012	3.9060	4.1318	4.2998	3.7791	3.4986	2.4956	2.1729	1.7578		1.7636	1.0911	2.5081	3.7314	3.0887	2.7260
H12	4.3457	4.0981	3.1354	3.4950	3.7746	2.6002	2.8072	3.0568	2.1752	1.7646	1.7636		1.0929	3.1509	3.8148	2.6417	2.8089
C13	4.1402	3.4686	2.8951	3.1352	3.4776	2.7902	2.5528	2.1380	1.5320	1.0894	1.0911	1.0929		2.7524	3.4757	2.7923	2.5172
H14	5.6070	4.8992	5.0636	4.7450	3.6768	3.7814	3.4783	2.4832	2.1780	3.7411	2.5081	3.1509	2.7524		1.7636	1.7636	1.0912
H15	4.7808	4.3553	4.8135	4.1655	2.4469	3.1229	2.7568	2.4830	2.1793	4.3308	3.7314	3.8148	3.4757	1.7636		1.7643	1.0912
H16	4.9110	4.7825	4.5734	4.2608	3.0263	2.6045	2.7953	3.0561	2.1760	3.8144	3.0887	2.6417	2.7923	1.7636	1.7643		1.0928
C17	4.6797	4.2029	4.3367	3.9152	2.6673	2.7758	2.5203	2.1357	1.5316	3.4783	2.7260	2.8089	2.5172	1.0912	1.0912	1.0928

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	107.656	H1	C4	H3	107.390
H1	C4	C7	110.520	H2	C4	H3	107.889
H2	C4	C7	111.060	H3	C4	C7	112.136
C4	C7	H5	108.468	C4	C7	H6	109.347
C4	C7	C9	115.167	H5	C7	H6	106.207
H5	C7	C9	108.292	H6	C7	C9	108.983
C7	C9	H8	107.606	C7	C9	C13	112.620
C7	C9	C17	110.491	H8	C9	C13	107.781
H8	C9	C17	107.636	C9	C13	H10	112.047
C9	C13	H11	110.738	C9	C13	H12	110.814
C9	C17	H14	111.172	C9	C17	H15	111.278
C9	C17	H16	110.920	H10	C13	H11	107.439
H10	C13	H12	107.919	H11	C13	H12	107.704
C13	C9	C17	110.500	H14	C17	H15	107.820
H14	C17	H16	107.714	H15	C17	H16	107.775

Electronic energy levels

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

Number	Element	Mulliken
1	H	-0.081
2	H	-0.079
3	H	-0.096
4	C	0.427
5	H	-0.168
6	H	-0.152
7	C	0.569
8	H	-0.208
9	C	-1.397
10	H	-0.111
11	H	-0.082
12	H	-0.037
13	C	0.781
14	H	-0.077
15	H	-0.099
16	H	-0.017
17	C	0.829

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

	x	y	z	Total
	-0.033	-0.041	-0.080	0.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.257	0.290	-0.245
y	0.290	-35.867	0.096
z	-0.245	0.096	-35.118

Traceless
	x	y	z
x	-0.765	0.290	-0.245
y	0.290	-0.179	0.096
z	-0.245	0.096	0.944

Polar
3z²-r²	1.889
x²-y²	-0.391
xy	0.290
xz	-0.245
yz	0.096

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

	x	y	z
x	9.956	-0.059	0.031
y	-0.059	9.078	-0.033
z	0.031	-0.033	8.225

<r²> (average value of r²) Å²

<r²>	158.321
(<r²>)^1/2	12.583

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

using model chemistry: HF/aug-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 C5H12 (Butane, 2-methyl-)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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