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	hartrees
Energy at 0K	-28.556630
Energy at 298.15K	-28.567140
Nuclear repulsion energy	78.765997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3012	145.53
2	A₁	3071	2939	19.10
3	A₁	3062	2931	10.26
4	A₁	1503	1439	23.90
5	A₁	1415	1354	5.81
6	A₁	1189	1138	1.73
7	A₁	814	779	1.11
8	A₁	411	394	0.39
9	A₂	3139	3005	0.00
10	A₂	1475	1411	0.00
11	A₂	933	893	0.00
12	A₂	211	202	0.00
13	E	3145	3010	64.98
13	E	3145	3010	65.11
14	E	3138	3004	9.51
14	E	3138	3004	9.52
15	E	3058	2927	44.79
15	E	3058	2927	44.78
16	E	1500	1436	4.14
16	E	1500	1436	4.15
17	E	1480	1416	0.56
17	E	1480	1416	0.56
18	E	1400	1340	12.89
18	E	1400	1340	12.89
19	E	1339	1282	0.90
19	E	1339	1282	0.90
20	E	1188	1137	2.93
20	E	1188	1137	2.93
21	E	979	937	0.73
21	E	979	937	0.73
22	E	906	868	3.66
22	E	906	868	3.66
23	E	338	324	0.00
23	E	338	324	0.00
24	E	252	241	0.03
24	E	252	241	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.386
H2	0.000	0.000	1.490
C3	0.000	1.462	-0.098
C4	1.266	-0.731	-0.098
C5	-1.266	-0.731	-0.098
H6	0.000	1.507	-1.201
H7	1.305	-0.754	-1.201
H8	-1.305	-0.754	-1.201
H9	0.892	2.004	0.259
H10	-0.892	2.004	0.259
H11	1.290	-1.774	0.259
H12	2.182	-0.230	0.259
H13	-2.182	-0.230	0.259
H14	-1.290	-1.774	0.259

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1040	1.5404	1.5404	1.5404	2.1889	2.1889	2.1889	2.1973	2.1973	2.1973	2.1973	2.1973	2.1973
H2	1.1040		2.1590	2.1590	2.1590	3.0846	3.0846	3.0846	2.5156	2.5156	2.5156	2.5156	2.5156	2.5156
C3	1.5404	2.1590		2.5328	2.5328	1.1038	2.7984	2.7984	1.1028	1.1028	3.5024	2.7840	2.7840	3.5024
C4	1.5404	2.1590	2.5328		2.5328	2.7984	1.1038	2.7984	2.7840	3.5024	1.1028	1.1028	3.5024	2.7840
C5	1.5404	2.1590	2.5328	2.5328		2.7984	2.7984	1.1038	3.5024	2.7840	2.7840	3.5024	1.1028	1.1028
H6	2.1889	3.0846	1.1038	2.7984	2.7984		2.6109	2.6109	1.7814	1.7814	3.8164	3.1479	3.1479	3.8164
H7	2.1889	3.0846	2.7984	1.1038	2.7984	2.6109		2.6109	3.1479	3.8164	1.7814	1.7814	3.8164	3.1479
H8	2.1889	3.0846	2.7984	2.7984	1.1038	2.6109	2.6109		3.8164	3.1479	3.1479	3.8164	1.7814	1.7814
H9	2.1973	2.5156	1.1028	2.7840	3.5024	1.7814	3.1479	3.8164		1.7832	3.7995	2.5799	3.7995	4.3631
H10	2.1973	2.5156	1.1028	3.5024	2.7840	1.7814	3.8164	3.1479	1.7832		4.3631	3.7995	2.5799	3.7995
H11	2.1973	2.5156	3.5024	1.1028	2.7840	3.8164	1.7814	3.1479	3.7995	4.3631		1.7832	3.7995	2.5799
H12	2.1973	2.5156	2.7840	1.1028	3.5024	3.1479	1.7814	3.8164	2.5799	3.7995	1.7832		4.3631	3.7995
H13	2.1973	2.5156	2.7840	3.5024	1.1028	3.1479	3.8164	1.7814	3.7995	2.5799	3.7995	4.3631		1.7832
H14	2.1973	2.5156	3.5024	2.7840	1.1028	3.8164	3.1479	1.7814	4.3631	3.7995	2.5799	3.7995	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.668	C1	C3	H9	111.390
C1	C3	H10	111.390	C1	C4	H7	110.668
C1	C4	H11	111.390	C1	C4	H12	111.390
C1	C5	H8	110.668	C1	C5	H13	111.390
C1	C5	H14	111.390	H2	C1	C3	108.326
H2	C1	C4	108.326	H2	C1	C5	108.326
C3	C1	C4	110.592	C3	C1	C5	110.592
C4	C1	C5	110.592	H6	C3	H9	107.665
H6	C3	H10	107.665	H7	C4	H11	107.665
H7	C4	H12	107.665	H8	C5	H13	107.665
H8	C5	H14	107.665	H9	C3	H10	107.893
H11	C4	H12	107.893	H13	C5	H14	107.893

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

using model chemistry: B1B95/CEP-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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Number	Element	Mulliken
1	C	0.088
2	H	0.121
3	C	-0.513
4	C	-0.513
5	C	-0.513
6	H	0.129
7	H	0.129
8	H	0.129
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157

	x	y	z
x	6.634	0.000	0.000
y	0.000	6.638	-0.001
z	0.000	-0.001	5.795

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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