CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-197.716985
Energy at 298.15K	-197.729833
Nuclear repulsion energy	192.177416

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3005	31.09
2	A	3130	3000	60.22
3	A	3126	2996	22.76
4	A	3125	2995	55.22
5	A	3120	2990	45.98
6	A	3115	2986	6.30
7	A	3070	2943	23.37
8	A	3049	2922	21.44
9	A	3045	2918	32.31
10	A	3040	2913	35.02
11	A	3029	2903	33.97
12	A	3016	2891	8.79
13	A	1521	1458	5.16
14	A	1515	1452	6.27
15	A	1512	1450	5.20
16	A	1507	1445	11.03
17	A	1503	1441	1.68
18	A	1495	1433	0.31
19	A	1488	1426	0.11
20	A	1426	1367	5.42
21	A	1418	1359	3.20
22	A	1410	1351	7.06
23	A	1390	1332	0.71
24	A	1370	1313	1.31
25	A	1325	1270	2.57
26	A	1298	1244	1.64
27	A	1206	1156	0.71
28	A	1201	1151	1.03
29	A	1176	1127	2.85
30	A	1063	1019	0.11
31	A	1031	988	3.28
32	A	985	944	5.09
33	A	969	929	0.31
34	A	930	891	0.87
35	A	926	888	1.10
36	A	802	769	0.39
37	A	769	737	2.87
38	A	455	436	0.28
39	A	412	395	0.24
40	A	365	350	0.00
41	A	263	252	0.01
42	A	260	249	0.01
43	A	226	217	0.02
44	A	214	205	0.04
45	A	95	91	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35264.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 33797.2 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 B3PW91/6-31G**

A	B	C
0.24356	0.11162	0.08532

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.935	-0.595	0.307
H2	-2.215	-0.020	-1.201
H3	-2.184	0.998	0.243
C4	-2.094	-0.033	-0.112
H5	-0.769	-1.723	-0.003
H6	-0.661	-0.652	1.382
C7	-0.761	-0.664	0.287
H8	0.348	-0.003	-1.423
C9	0.481	-0.003	-0.330
H10	-0.197	2.076	-0.161
H11	1.551	1.895	-0.325
H12	0.766	1.508	1.211
C13	0.655	1.450	0.121
H14	2.626	-0.380	-0.477
H15	1.646	-1.850	-0.364
H16	1.915	-0.852	1.072
C17	1.737	-0.817	-0.010

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7671	1.7628	1.0949	2.4613	2.5160	2.1750	3.7575	3.5250	3.8530	5.1692	4.3515	4.1356	5.6203	4.7968	4.9162	4.6877
H2	1.7671		1.7677	1.0962	2.5351	3.0802	2.1777	2.5726	2.8335	3.0899	4.3147	4.1281	3.4854	4.9085	4.3538	4.7867	4.2036
H3	1.7628	1.7677		1.0946	3.0770	2.5180	2.1882	3.1916	2.9036	2.2954	3.8823	3.1459	2.8769	5.0551	4.8111	4.5722	4.3278
C4	1.0949	1.0962	1.0946		2.1499	2.1604	1.5272	2.7714	2.5841	2.8364	4.1285	3.5074	3.1319	4.7467	4.1652	4.2588	3.9111
H5	2.4613	2.5351	3.0770	2.1499		1.7538	1.0983	2.4950	2.1521	3.8449	4.3103	3.7775	3.4803	3.6823	2.4455	3.0196	2.6649
H6	2.5160	3.0802	2.5180	2.1604	1.7538		1.0997	3.0506	2.1579	3.1679	3.7808	2.5942	2.7820	3.7861	3.1312	2.6018	2.7774
C7	2.1750	2.1777	2.1882	1.5272	1.0983	1.0997		2.1423	1.5364	2.8324	3.5024	2.8110	2.5495	3.4840	2.7612	2.7948	2.5201
H8	3.7575	2.5726	3.1916	2.7714	2.4950	3.0506	2.1423		1.1011	2.4922	2.5007	3.0652	2.1422	2.4957	2.4934	3.0657	2.1419
C9	3.5250	2.8335	2.9036	2.5841	2.1521	2.1579	1.5364	1.1011		2.1925	2.1782	2.1764	1.5307	2.1832	2.1843	2.1773	1.5305
H10	3.8530	3.0899	2.2954	2.8364	3.8449	3.1679	2.8324	2.4922	2.1925		1.7650	1.7698	1.0943	3.7555	4.3415	3.8141	3.4829
H11	5.1692	4.3147	3.8823	4.1285	4.3103	3.7808	3.5024	2.5007	2.1782	1.7650		1.7684	1.0954	2.5213	3.7463	3.1030	2.7367
H12	4.3515	4.1281	3.1459	3.5074	3.7775	2.5942	2.8110	3.0652	2.1764	1.7698	1.7684		1.0972	3.1425	3.8118	2.6278	2.7998
C13	4.1356	3.4854	2.8769	3.1319	3.4803	2.7820	2.5495	2.1422	1.5307	1.0943	1.0954	1.0972		2.7555	3.4793	2.7905	2.5152
H14	5.6203	4.9085	5.0551	4.7467	3.6823	3.7861	3.4840	2.4957	2.1832	3.7555	2.5213	3.1425	2.7555		1.7702	1.7683	1.0954
H15	4.7968	4.3538	4.8111	4.1652	2.4455	3.1312	2.7612	2.4934	2.1843	4.3415	3.7463	3.8118	3.4793	1.7702		1.7693	1.0955
H16	4.9162	4.7867	4.5722	4.2588	3.0196	2.6018	2.7948	3.0657	2.1773	3.8141	3.1030	2.6278	2.7905	1.7683	1.7693		1.0970
C17	4.6877	4.2036	4.3278	3.9111	2.6649	2.7774	2.5201	2.1419	1.5305	3.4829	2.7367	2.7998	2.5152	1.0954	1.0955	1.0970

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	107.508	H1	C4	H3	107.250
H1	C4	C7	111.020	H2	C4	H3	107.581
H2	C4	C7	111.157	H3	C4	C7	112.102
C4	C7	H5	108.841	C4	C7	H6	109.581
C4	C7	C9	115.019	H5	C7	H6	105.858
H5	C7	C9	108.390	H6	C7	C9	108.754
C7	C9	H8	107.485	C7	C9	C13	112.455
C7	C9	C17	110.510	H8	C9	C13	107.861
H8	C9	C17	107.840	C9	C13	H10	112.220
C9	C13	H11	111.000	C9	C13	H12	110.752
C9	C17	H14	111.410	C9	C17	H15	111.487
C9	C17	H16	110.841	H10	C13	H11	107.423
H10	C13	H12	107.723	H11	C13	H12	107.518
C13	C9	C17	110.499	H14	C17	H15	107.797
H14	C17	H16	107.521	H15	C17	H16	107.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.126
2	H	0.126
3	H	0.128
4	C	-0.392
5	H	0.117
6	H	0.115
7	C	-0.216
8	H	0.114
9	C	-0.102
10	H	0.125
11	H	0.123
12	H	0.122
13	C	-0.376
14	H	0.122
15	H	0.122
16	H	0.123
17	C	-0.377

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

	x	y	z	Total
	-0.024	-0.024	-0.044	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.870	0.198	-0.152
y	0.198	-34.698	0.049
z	-0.152	0.049	-34.296

Traceless
	x	y	z
x	-0.373	0.198	-0.152
y	0.198	-0.115	0.049
z	-0.152	0.049	0.489

Polar
3z²-r²	0.978
x²-y²	-0.172
xy	0.198
xz	-0.152
yz	0.049

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	157.628
(<r²>)^1/2	12.555

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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