CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-197.741327
Energy at 298.15K	-197.754202
Nuclear repulsion energy	192.465968

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3011	29.78
2	A	3136	3005	61.87
3	A	3131	3001	20.44
4	A	3129	2999	56.50
5	A	3124	2994	50.45
6	A	3119	2989	8.39
7	A	3079	2951	22.25
8	A	3052	2925	23.00
9	A	3048	2921	40.83
10	A	3042	2915	39.98
11	A	3036	2910	28.61
12	A	3024	2898	6.18
13	A	1494	1432	5.79
14	A	1486	1424	5.46
15	A	1484	1422	10.44
16	A	1479	1417	10.02
17	A	1475	1413	2.26
18	A	1467	1405	0.39
19	A	1460	1400	0.17
20	A	1404	1345	7.72
21	A	1396	1338	1.12
22	A	1390	1332	10.73
23	A	1376	1319	1.61
24	A	1355	1298	0.23
25	A	1313	1258	0.99
26	A	1285	1232	1.34
27	A	1201	1151	0.94
28	A	1194	1144	0.14
29	A	1174	1125	2.40
30	A	1073	1028	0.39
31	A	1030	987	2.63
32	A	975	934	3.23
33	A	964	924	0.46
34	A	931	892	0.53
35	A	919	881	1.04
36	A	802	769	0.07
37	A	767	735	2.42
38	A	457	438	0.20
39	A	415	398	0.15
40	A	368	353	0.00
41	A	263	252	0.01
42	A	260	249	0.00
43	A	222	213	0.01
44	A	210	201	0.04
45	A	96	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35123.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33658.9 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.24444	0.11232	0.08579

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.927	-0.615	0.292
H2	-2.199	0.005	-1.200
H3	-2.181	0.987	0.277
C4	-2.085	-0.036	-0.108
H5	-0.762	-1.728	-0.026
H6	-0.652	-0.673	1.377
C7	-0.755	-0.671	0.280
H8	0.352	-0.004	-1.425
C9	0.481	-0.003	-0.330
H10	-0.216	2.068	-0.174
H11	1.539	1.899	-0.316
H12	0.735	1.506	1.215
C13	0.639	1.448	0.121
H14	2.628	-0.362	-0.474
H15	1.655	-1.842	-0.361
H16	1.914	-0.837	1.079
C17	1.739	-0.806	-0.007

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7720	1.7668	1.0972	2.4548	2.5214	2.1729	3.7514	3.5182	3.8420	5.1607	4.3316	4.1229	5.6128	4.7878	4.9091	4.6794
H2	1.7720		1.7736	1.0989	2.5395	3.0817	2.1760	2.5614	2.8186	3.0395	4.2828	4.0865	3.4471	4.8952	4.3555	4.7769	4.1945
H3	1.7668	1.7736		1.0970	3.0783	2.5110	2.1873	3.2086	2.9044	2.2875	3.8758	3.1073	2.8615	5.0503	4.8084	4.5535	4.3198
C4	1.0972	1.0989	1.0970		2.1493	2.1599	1.5243	2.7703	2.5760	2.8145	4.1133	3.4760	3.1102	4.7380	4.1605	4.2471	3.9020
H5	2.4548	2.5395	3.0783	2.1493		1.7586	1.1002	2.4845	2.1488	3.8379	4.3057	3.7743	3.4748	3.6826	2.4429	3.0293	2.6662
H6	2.5214	3.0817	2.5110	2.1599	1.7586		1.1018	3.0504	2.1552	3.1794	3.7792	2.5884	2.7824	3.7782	3.1148	2.5876	2.7651
C7	2.1729	2.1760	2.1873	1.5243	1.1002	1.1018		2.1393	1.5319	2.8283	3.4963	2.7995	2.5415	3.4792	2.7541	2.7903	2.5138
H8	3.7514	2.5614	3.2086	2.7703	2.4845	3.0504	2.1393		1.1030	2.4856	2.5018	3.0655	2.1403	2.4922	2.4914	3.0659	2.1397
C9	3.5182	2.8186	2.9044	2.5760	2.1488	2.1552	1.5319	1.1030		2.1901	2.1760	2.1741	1.5272	2.1809	2.1818	2.1749	1.5268
H10	3.8420	3.0395	2.2875	2.8145	3.8379	3.1794	2.8283	2.4856	2.1901		1.7688	1.7753	1.0965	3.7522	4.3380	3.8133	3.4796
H11	5.1607	4.2828	3.8758	4.1133	4.3057	3.7792	3.4963	2.5018	2.1760	1.7688		1.7736	1.0977	2.5143	3.7429	3.0937	2.7300
H12	4.3316	4.0865	3.1073	3.4760	3.7743	2.5884	2.7995	3.0655	2.1741	1.7753	1.7736		1.0998	3.1499	3.8126	2.6259	2.8009
C13	4.1229	3.4471	2.8615	3.1102	3.4748	2.7824	2.5415	2.1403	1.5272	1.0965	1.0977	1.0998		2.7540	3.4766	2.7859	2.5113
H14	5.6128	4.8952	5.0503	4.7380	3.6826	3.7782	3.4792	2.4922	2.1809	3.7522	2.5143	3.1499	2.7540		1.7748	1.7735	1.0978
H15	4.7878	4.3555	4.8084	4.1605	2.4429	3.1148	2.7541	2.4914	2.1818	4.3380	3.7429	3.8126	3.4766	1.7748		1.7745	1.0980
H16	4.9091	4.7769	4.5535	4.2471	3.0293	2.5876	2.7903	3.0659	2.1749	3.8133	3.0937	2.6259	2.7859	1.7735	1.7745		1.0996
C17	4.6794	4.1945	4.3198	3.9020	2.6662	2.7651	2.5138	2.1397	1.5268	3.4796	2.7300	2.8009	2.5113	1.0978	1.0980	1.0996

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	107.581	H1	C4	H3	107.258
H1	C4	C7	110.916	H2	C4	H3	107.735
H2	C4	C7	111.060	H3	C4	C7	112.082
C4	C7	H5	108.887	C4	C7	H6	109.617
C4	C7	C9	114.894	H5	C7	H6	105.998
H5	C7	C9	108.334	H6	C7	C9	108.734
C7	C9	H8	107.454	C7	C9	C13	112.366
C7	C9	C17	110.539	H8	C9	C13	107.839
H8	C9	C17	107.817	C9	C13	H10	112.138
C9	C13	H11	110.932	C9	C13	H12	110.660
C9	C17	H14	111.344	C9	C17	H15	111.400
C9	C17	H16	110.751	H10	C13	H11	107.434
H10	C13	H12	107.866	H11	C13	H12	107.623
C13	C9	C17	110.631	H14	C17	H15	107.856
H14	C17	H16	107.621	H15	C17	H16	107.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	-0.146
2	H	-0.122
3	H	-0.149
4	C	0.436
5	H	-0.318
6	H	-0.269
7	C	0.919
8	H	-0.406
9	C	-0.781
10	H	-0.180
11	H	-0.144
12	H	-0.086
13	C	0.816
14	H	-0.142
15	H	-0.157
16	H	-0.051
17	C	0.782

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

	x	y	z	Total
	-0.035	-0.044	-0.083	0.100
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.828	0.292	-0.250
y	0.292	-35.528	0.090
z	-0.250	0.090	-34.871

Traceless
	x	y	z
x	-0.628	0.292	-0.250
y	0.292	-0.179	0.090
z	-0.250	0.090	0.807

Polar
3z²-r²	1.614
x²-y²	-0.299
xy	0.292
xz	-0.250
yz	0.090

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

	x	y	z
x	10.658	-0.071	0.044
y	-0.071	9.661	-0.045
z	0.044	-0.045	8.691

<r²> (average value of r²) Å²

<r²>	157.438
(<r²>)^1/2	12.547

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

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

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