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	hartrees
Energy at 0K	-158.088167
Energy at 298.15K	-158.098885
HF Energy	-157.356815
Nuclear repulsion energy	135.147798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2994	71.83
2	A₁	3060	2916	20.22
3	A₁	3053	2909	1.47
4	A₁	1532	1459	18.62
5	A₁	1429	1361	4.20
6	A₁	1218	1161	0.04
7	A₁	820	781	0.50
8	A₁	429	409	0.09
9	A₂	3146	2998	0.00
10	A₂	1496	1426	0.00
11	A₂	959	914	0.00
12	A₂	213	203	0.00
13	E	3148	3000	40.50
13	E	3148	3000	40.50
14	E	3136	2988	7.15
14	E	3136	2988	7.15
15	E	3052	2908	30.27
15	E	3052	2908	30.27
16	E	1522	1451	4.19
16	E	1522	1451	4.19
17	E	1504	1433	0.34
17	E	1504	1433	0.34
18	E	1402	1336	8.08
18	E	1402	1336	8.08
19	E	1364	1300	1.89
19	E	1364	1300	1.89
20	E	1207	1151	1.64
20	E	1207	1151	1.64
21	E	995	948	0.08
21	E	995	948	0.08
22	E	928	885	0.83
22	E	928	885	0.83
23	E	362	345	0.03
23	E	362	345	0.03
24	E	267	255	0.02
24	E	267	255	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.383
H2	0.000	0.000	1.477
C3	0.000	1.446	-0.097
C4	1.252	-0.723	-0.097
C5	-1.252	-0.723	-0.097
H6	0.000	1.482	-1.189
H7	1.283	-0.741	-1.189
H8	-1.283	-0.741	-1.189
H9	0.883	1.980	0.256
H10	-0.883	1.980	0.256
H11	1.273	-1.755	0.256
H12	2.156	-0.225	0.256
H13	-2.156	-0.225	0.256
H14	-1.273	-1.755	0.256

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0945	1.5236	1.5236	1.5236	2.1599	2.1599	2.1599	2.1716	2.1716	2.1716	2.1716	2.1716	2.1716
H2	1.0945		2.1375	2.1375	2.1375	3.0500	3.0500	3.0500	2.4881	2.4881	2.4881	2.4881	2.4881	2.4881
C3	1.5236	2.1375		2.5049	2.5049	1.0924	2.7609	2.7609	1.0906	1.0906	3.4629	2.7507	2.7507	3.4629
C4	1.5236	2.1375	2.5049		2.5049	2.7609	1.0924	2.7609	2.7507	3.4629	1.0906	1.0906	3.4629	2.7507
C5	1.5236	2.1375	2.5049	2.5049		2.7609	2.7609	1.0924	3.4629	2.7507	2.7507	3.4629	1.0906	1.0906
H6	2.1599	3.0500	1.0924	2.7609	2.7609		2.5668	2.5668	1.7650	1.7650	3.7662	3.1064	3.1064	3.7662
H7	2.1599	3.0500	2.7609	1.0924	2.7609	2.5668		2.5668	3.1065	3.7662	1.7650	1.7650	3.7662	3.1065
H8	2.1599	3.0500	2.7609	2.7609	1.0924	2.5668	2.5668		3.7662	3.1065	3.1065	3.7662	1.7650	1.7650
H9	2.1716	2.4881	1.0906	2.7507	3.4629	1.7650	3.1065	3.7662		1.7665	3.7549	2.5458	3.7549	4.3124
H10	2.1716	2.4881	1.0906	3.4629	2.7507	1.7650	3.7662	3.1065	1.7665		4.3124	3.7549	2.5458	3.7549
H11	2.1716	2.4881	3.4629	1.0906	2.7507	3.7662	1.7650	3.1065	3.7549	4.3124		1.7665	3.7549	2.5458
H12	2.1716	2.4881	2.7507	1.0906	3.4629	3.1064	1.7650	3.7662	2.5458	3.7549	1.7665		4.3124	3.7549
H13	2.1716	2.4881	2.7507	3.4629	1.0906	3.1064	3.7662	1.7650	3.7549	2.5458	3.7549	4.3124		1.7665
H14	2.1716	2.4881	3.4629	2.7507	1.0906	3.7662	3.1065	1.7650	4.3124	3.7549	2.5458	3.7549	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.220	C1	C3	H9	111.256
C1	C3	H10	111.256	C1	C4	H7	110.220
C1	C4	H11	111.256	C1	C4	H12	111.256
C1	C5	H8	110.220	C1	C5	H13	111.256
C1	C5	H14	111.256	H2	C1	C3	108.344
H2	C1	C4	108.344	H2	C1	C5	108.344
C3	C1	C4	110.575	C3	C1	C5	110.575
C4	C1	C5	110.575	H6	C3	H9	107.906
H6	C3	H10	107.906	H7	C4	H11	107.906
H7	C4	H12	107.906	H8	C5	H13	107.906
H8	C5	H14	107.906	H9	C3	H10	108.165
H11	C4	H12	108.165	H13	C5	H14	108.165

All results from a given calculation for (Isobutane)

using model chemistry: MP2/aug-cc-pVTZ

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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