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	hartrees
Energy at 0K	-157.558330
Energy at 298.15K	-157.569069
HF Energy	-157.558330
Nuclear repulsion energy	134.225749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2989	81.80
2	A₁	3094	2932	3.90
3	A₁	3073	2913	6.51
4	A₁	1582	1500	26.23
5	A₁	1481	1404	7.44
6	A₁	1252	1186	2.68
7	A₁	809	766	1.29
8	A₁	446	423	0.64
9	A₂	3143	2979	0.00
10	A₂	1547	1467	0.00
11	A₂	1000	948	0.02
12	A₂	206	195	0.00
13	E	3148	2984	43.30
13	E	3148	2984	43.38
14	E	3141	2977	3.07
14	E	3141	2977	3.10
15	E	3068	2908	26.54
15	E	3068	2908	26.50
16	E	1573	1491	8.05
16	E	1573	1491	8.04
17	E	1555	1474	0.65
17	E	1555	1474	0.67
18	E	1455	1379	16.79
18	E	1455	1379	16.74
19	E	1395	1322	3.44
19	E	1395	1322	3.42
20	E	1226	1162	5.41
20	E	1226	1162	5.45
21	E	1000	948	0.27
21	E	1000	948	0.31
22	E	961	911	3.61
22	E	961	911	3.63
23	E	378	358	0.03
23	E	378	358	0.03
24	E	258	244	0.02
24	E	258	244	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.390
H2	0.000	0.000	1.489
C3	0.000	1.457	-0.099
C4	1.262	-0.729	-0.099
C5	-1.262	-0.729	-0.099
H6	0.000	1.487	-1.196
H7	1.287	-0.743	-1.196
H8	-1.287	-0.743	-1.196
H9	0.888	1.991	0.257
H10	-0.888	1.991	0.257
H11	1.280	-1.765	0.257
H12	2.168	-0.226	0.257
H13	-2.168	-0.226	0.257
H14	-1.280	-1.765	0.257

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0986	1.5374	1.5374	1.5374	2.1740	2.1740	2.1740	2.1843	2.1843	2.1843	2.1843	2.1843	2.1843
H2	1.0986		2.1554	2.1554	2.1554	3.0689	3.0689	3.0689	2.5041	2.5041	2.5041	2.5041	2.5041	2.5041
C3	1.5374	2.1554		2.5244	2.5244	1.0973	2.7757	2.7757	1.0958	1.0958	3.4855	2.7683	2.7683	3.4855
C4	1.5374	2.1554	2.5244		2.5244	2.7757	1.0973	2.7757	2.7683	3.4855	1.0958	1.0958	3.4855	2.7683
C5	1.5374	2.1554	2.5244	2.5244		2.7757	2.7757	1.0973	3.4855	2.7683	2.7683	3.4855	1.0958	1.0958
H6	2.1740	3.0689	1.0973	2.7757	2.7757		2.5749	2.5749	1.7763	1.7763	3.7845	3.1221	3.1221	3.7845
H7	2.1740	3.0689	2.7757	1.0973	2.7757	2.5749		2.5749	3.1221	3.7845	1.7763	1.7763	3.7845	3.1221
H8	2.1740	3.0689	2.7757	2.7757	1.0973	2.5749	2.5749		3.7845	3.1221	3.1221	3.7845	1.7763	1.7763
H9	2.1843	2.5041	1.0958	2.7683	3.4855	1.7763	3.1221	3.7845		1.7768	3.7763	2.5602	3.7763	4.3370
H10	2.1843	2.5041	1.0958	3.4855	2.7683	1.7763	3.7845	3.1221	1.7768		4.3370	3.7763	2.5602	3.7763
H11	2.1843	2.5041	3.4855	1.0958	2.7683	3.7845	1.7763	3.1221	3.7763	4.3370		1.7768	3.7763	2.5602
H12	2.1843	2.5041	2.7683	1.0958	3.4855	3.1221	1.7763	3.7845	2.5602	3.7763	1.7768		4.3370	3.7763
H13	2.1843	2.5041	2.7683	3.4855	1.0958	3.1221	3.7845	1.7763	3.7763	2.5602	3.7763	4.3370		1.7768
H14	2.1843	2.5041	3.4855	2.7683	1.0958	3.7845	3.1221	1.7763	4.3370	3.7763	2.5602	3.7763	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.082	C1	C3	H9	110.986
C1	C3	H10	110.986	C1	C4	H7	110.082
C1	C4	H11	110.986	C1	C4	H12	110.986
C1	C5	H8	110.082	C1	C5	H13	110.986
C1	C5	H14	110.986	H2	C1	C3	108.558
H2	C1	C4	108.558	H2	C1	C5	108.558
C3	C1	C4	110.369	C3	C1	C5	110.369
C4	C1	C5	110.369	H6	C3	H9	108.180
H6	C3	H10	108.180	H7	C4	H11	108.180
H7	C4	H12	108.180	H8	C5	H13	108.180
H8	C5	H14	108.180	H9	C3	H10	108.330
H11	C4	H12	108.330	H13	C5	H14	108.330

All results from a given calculation for CH₃CH(CH₃)CH₃ (Isobutane)

using model chemistry: wB97X-D/3-21G*

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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Number	Element	Mulliken
1	C	-0.294
2	H	0.210
3	C	-0.576
4	C	-0.576
5	C	-0.576
6	H	0.199
7	H	0.199
8	H	0.199
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.202
13	H	0.202
14	H	0.202

	x	y	z
x	6.276	0.000	0.000
y	0.000	6.281	-0.002
z	0.000	-0.002	5.702

<r²>	98.951
(<r²>)^1/2	9.947

All results from a given calculation for CH3CH(CH3)CH3 (Isobutane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₃CH(CH₃)CH₃ (Isobutane)