CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-197.736476
Energy at 298.15K	-197.749366
Nuclear repulsion energy	192.563995

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3002	29.26
2	A	3149	2997	60.13
3	A	3146	2993	17.83
4	A	3144	2992	53.62
5	A	3139	2987	46.99
6	A	3135	2983	5.77
7	A	3090	2940	22.72
8	A	3067	2918	22.08
9	A	3062	2913	30.89
10	A	3058	2909	34.07
11	A	3048	2900	31.87
12	A	3035	2888	8.25
13	A	1529	1455	5.08
14	A	1523	1449	6.49
15	A	1520	1447	6.06
16	A	1515	1442	11.25
17	A	1511	1438	1.78
18	A	1503	1430	0.35
19	A	1495	1423	0.10
20	A	1434	1365	6.03
21	A	1427	1358	3.03
22	A	1419	1350	8.02
23	A	1400	1332	0.89
24	A	1378	1311	0.99
25	A	1333	1268	2.20
26	A	1306	1242	1.55
27	A	1215	1156	0.81
28	A	1209	1150	0.78
29	A	1184	1127	2.80
30	A	1073	1021	0.10
31	A	1038	988	3.32
32	A	990	942	5.11
33	A	975	928	0.38
34	A	936	891	0.40
35	A	933	888	1.63
36	A	808	769	0.30
37	A	774	737	2.96
38	A	457	435	0.27
39	A	415	395	0.24
40	A	368	350	0.00
41	A	265	252	0.01
42	A	264	252	0.01
43	A	228	217	0.02
44	A	216	206	0.04
45	A	97	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35482.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33761.3 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 mPW1PW91/6-31G**

A	B	C
0.24459	0.11218	0.08573

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	-2.928	-0.597	0.304
H2	-2.208	-0.015	-1.198
H3	-2.176	0.994	0.250
C4	-2.088	-0.034	-0.110
H5	-0.766	-1.723	-0.009
H6	-0.656	-0.659	1.377
C7	-0.758	-0.666	0.284
H8	0.348	-0.003	-1.423
C9	0.480	-0.003	-0.331
H10	-0.204	2.070	-0.162
H11	1.543	1.894	-0.321
H12	0.755	1.503	1.210
C13	0.648	1.447	0.121
H14	2.623	-0.373	-0.473
H15	1.648	-1.843	-0.361
H16	1.910	-0.843	1.072
C17	1.736	-0.811	-0.009

Atom - Atom Distances (Å)

	H1	H2	H3	C4	H5	H6	C7	H8	C9	H10	H11	H12	C13	H14	H15	H16	C17
H1		1.7648	1.7605	1.0932	2.4582	2.5139	2.1717	3.7511	3.5177	3.8404	5.1563	4.3354	4.1232	5.6101	4.7897	4.9052	4.6792
H2	1.7648		1.7654	1.0946	2.5321	3.0754	2.1737	2.5665	2.8249	3.0716	4.2994	4.1092	3.4694	4.8987	4.3495	4.7753	4.1956
H3	1.7605	1.7654		1.0931	3.0725	2.5127	2.1842	3.1885	2.8962	2.2839	3.8689	3.1262	2.8633	5.0425	4.8013	4.5554	4.3162
C4	1.0932	1.0946	1.0931		2.1473	2.1574	1.5246	2.7673	2.5776	2.8242	4.1163	3.4911	3.1196	4.7371	4.1588	4.2471	3.9029
H5	2.4582	2.5321	3.0725	2.1473		1.7519	1.0968	2.4893	2.1486	3.8372	4.3028	3.7694	3.4737	3.6777	2.4426	3.0176	2.6624
H6	2.5139	3.0754	2.5127	2.1574	1.7519		1.0982	3.0458	2.1537	3.1648	3.7729	2.5863	2.7768	3.7759	3.1198	2.5905	2.7680
C7	2.1717	2.1737	2.1842	1.5246	1.0968	1.0982		2.1390	1.5333	2.8269	3.4951	2.8022	2.5435	3.4772	2.7550	2.7876	2.5146
H8	3.7511	2.5665	3.1885	2.7673	2.4893	3.0458	2.1390		1.0995	2.4881	2.4982	3.0604	2.1394	2.4925	2.4907	3.0610	2.1393
C9	3.5177	2.8249	2.8962	2.5776	2.1486	2.1537	1.5333	1.0995		2.1888	2.1744	2.1720	1.5279	2.1794	2.1804	2.1728	1.5277
H10	3.8404	3.0716	2.2839	2.8242	3.8372	3.1648	2.8269	2.4881	2.1888		1.7629	1.7677	1.0927	3.7491	4.3340	3.8052	3.4765
H11	5.1563	4.2994	3.8689	4.1163	4.3028	3.7729	3.4951	2.4982	2.1744	1.7629		1.7662	1.0938	2.5160	3.7395	3.0938	2.7306
H12	4.3354	4.1092	3.1262	3.4911	3.7694	2.5863	2.8022	3.0604	2.1720	1.7677	1.7662		1.0957	3.1374	3.8032	2.6188	2.7935
C13	4.1232	3.4694	2.8633	3.1196	3.4737	2.7768	2.5435	2.1394	1.5279	1.0927	1.0938	1.0957		2.7508	3.4728	2.7827	2.5101
H14	5.6101	4.8987	5.0425	4.7371	3.6777	3.7759	3.4772	2.4925	2.1794	3.7491	2.5160	3.1374	2.7508		1.7681	1.7661	1.0938
H15	4.7897	4.3495	4.8013	4.1588	2.4426	3.1198	2.7550	2.4907	2.1804	4.3340	3.7395	3.8032	3.4728	1.7681		1.7671	1.0939
H16	4.9052	4.7753	4.5554	4.2471	3.0176	2.5905	2.7876	3.0610	2.1728	3.8052	3.0938	2.6188	2.7827	1.7661	1.7671		1.0955
C17	4.6792	4.1956	4.3162	3.9029	2.6624	2.7680	2.5146	2.1393	1.5277	3.4765	2.7306	2.7935	2.5101	1.0938	1.0939	1.0955

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	107.542	H1	C4	H3	107.274
H1	C4	C7	111.038	H2	C4	H3	107.602
H2	C4	C7	111.115	H3	C4	C7	112.054
C4	C7	H5	108.906	C4	C7	H6	109.608
C4	C7	C9	114.903	H5	C7	H6	105.901
H5	C7	C9	108.412	H6	C7	C9	108.726
C7	C9	H8	107.522	C7	C9	C13	112.379
C7	C9	C17	110.466	H8	C9	C13	107.916
H8	C9	C17	107.917	C9	C13	H10	112.215
C9	C13	H11	110.984	C9	C13	H12	110.686
C9	C17	H14	111.405	C9	C17	H15	111.472
C9	C17	H16	110.769	H10	C13	H11	107.457
H10	C13	H12	107.755	H11	C13	H12	107.544
C13	C9	C17	110.463	H14	C17	H15	107.839
H14	C17	H16	107.550	H15	C17	H16	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	H	0.129
2	H	0.128
3	H	0.131
4	C	-0.399
5	H	0.120
6	H	0.118
7	C	-0.224
8	H	0.119
9	C	-0.113
10	H	0.128
11	H	0.126
12	H	0.124
13	C	-0.382
14	H	0.125
15	H	0.126
16	H	0.125
17	C	-0.383

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

	x	y	z	Total
	-0.024	-0.025	-0.045	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.852	0.203	-0.153
y	0.203	-34.681	0.050
z	-0.153	0.050	-34.275

Traceless
	x	y	z
x	-0.374	0.203	-0.153
y	0.203	-0.117	0.050
z	-0.153	0.050	0.492

Polar
3z²-r²	0.983
x²-y²	-0.171
xy	0.203
xz	-0.153
yz	0.050

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>	156.976
(<r²>)^1/2	12.529

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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