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	hartrees
Energy at 0K	-158.083486
Energy at 298.15K	-158.076771
HF Energy	-157.297592
Nuclear repulsion energy	134.598450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3251	148.16
2	A₁	3184	3184	9.90
3	A₁	3170	3170	22.63
4	A₁	1651	1651	12.51
5	A₁	1567	1567	2.51
6	A₁	1316	1316	0.05
7	A₁	846	846	0.34
8	A₁	461	461	0.11
9	A₂	3244	3244	0.00
10	A₂	1619	1619	0.00
11	A₂	1035	1035	0.00
12	A₂	226	226	0.00
13	E	3251	3251	83.64
13	E	3251	3251	83.64
14	E	3237	3237	5.83
14	E	3237	3237	5.83
15	E	3174	3174	41.38
15	E	3174	3174	41.38
16	E	1644	1644	2.11
16	E	1644	1644	2.11
17	E	1625	1625	0.24
17	E	1625	1625	0.24
18	E	1546	1546	5.43
18	E	1546	1546	5.43
19	E	1484	1484	2.86
19	E	1484	1484	2.86
20	E	1292	1292	2.10
20	E	1292	1292	2.10
21	E	1043	1043	0.01
21	E	1043	1043	0.01
22	E	998	998	0.65
22	E	998	998	0.65
23	E	389	389	0.01
23	E	389	389	0.01
24	E	278	278	0.00
24	E	278	278	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.464
C3	0.000	1.458	-0.096
C4	1.263	-0.729	-0.096
C5	-1.263	-0.729	-0.096
H6	0.000	1.518	-1.185
H7	1.315	-0.759	-1.185
H8	-1.315	-0.759	-1.185
H9	0.879	1.990	0.264
H10	-0.879	1.990	0.264
H11	1.283	-1.757	0.264
H12	2.163	-0.233	0.264
H13	-2.163	-0.233	0.264
H14	-1.283	-1.757	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0912	1.5322	1.5322	1.5322	2.1753	2.1753	2.1753	2.1782	2.1782	2.1782	2.1782	2.1782	2.1782
H2	1.0912		2.1361	2.1361	2.1361	3.0533	3.0533	3.0533	2.4848	2.4848	2.4848	2.4848	2.4848	2.4848
C3	1.5322	2.1361		2.5262	2.5262	1.0900	2.7984	2.7984	1.0887	1.0887	3.4804	2.7694	2.7694	3.4804
C4	1.5322	2.1361	2.5262		2.5262	2.7984	1.0900	2.7984	2.7694	3.4804	1.0887	1.0887	3.4804	2.7694
C5	1.5322	2.1361	2.5262	2.5262		2.7984	2.7984	1.0900	3.4804	2.7694	2.7694	3.4804	1.0887	1.0887
H6	2.1753	3.0533	1.0900	2.7984	2.7984		2.6296	2.6296	1.7588	1.7588	3.8038	3.1374	3.1374	3.8038
H7	2.1753	3.0533	2.7984	1.0900	2.7984	2.6296		2.6296	3.1374	3.8038	1.7588	1.7588	3.8038	3.1374
H8	2.1753	3.0533	2.7984	2.7984	1.0900	2.6296	2.6296		3.8038	3.1374	3.1374	3.8038	1.7588	1.7588
H9	2.1782	2.4848	1.0887	2.7694	3.4804	1.7588	3.1374	3.8038		1.7589	3.7680	2.5669	3.7680	4.3258
H10	2.1782	2.4848	1.0887	3.4804	2.7694	1.7588	3.8038	3.1374	1.7589		4.3258	3.7680	2.5669	3.7680
H11	2.1782	2.4848	3.4804	1.0887	2.7694	3.8038	1.7588	3.1374	3.7680	4.3258		1.7589	3.7680	2.5669
H12	2.1782	2.4848	2.7694	1.0887	3.4804	3.1374	1.7588	3.8038	2.5669	3.7680	1.7589		4.3258	3.7680
H13	2.1782	2.4848	2.7694	3.4804	1.0887	3.1374	3.8038	1.7588	3.7680	2.5669	3.7680	4.3258		1.7589
H14	2.1782	2.4848	3.4804	2.7694	1.0887	3.8038	3.1374	1.7588	4.3258	3.7680	2.5669	3.7680	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.989	C1	C3	H9	111.296
C1	C3	H10	111.296	C1	C4	H7	110.989
C1	C4	H11	111.296	C1	C4	H12	111.296
C1	C5	H8	110.989	C1	C5	H13	111.296
C1	C5	H14	111.296	H2	C1	C3	107.847
H2	C1	C4	107.847	H2	C1	C5	107.847
C3	C1	C4	111.045	C3	C1	C5	111.045
C4	C1	C5	111.046	H6	C3	H9	107.662
H6	C3	H10	107.662	H7	C4	H11	107.662
H7	C4	H12	107.663	H8	C5	H13	107.663
H8	C5	H14	107.662	H9	C3	H10	107.760
H11	C4	H12	107.760	H13	C5	H14	107.760

All results from a given calculation for (Isobutane)

using model chemistry: CBS-Q

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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