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	hartrees
Energy at 0K	-158.425241
Energy at 298.15K	-158.435798
HF Energy	-158.425241
Nuclear repulsion energy	134.443980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2982	108.74
2	A₁	3052	2907	29.52
3	A₁	3050	2905	2.94
4	A₁	1519	1447	23.01
5	A₁	1434	1366	5.35
6	A₁	1213	1155	0.14
7	A₁	812	773	0.62
8	A₁	437	416	0.12
9	A₂	3132	2984	0.00
10	A₂	1484	1413	0.00
11	A₂	953	908	0.00
12	A₂	167	159	0.00
13	E	3136	2987	57.78
13	E	3136	2987	57.94
14	E	3122	2974	8.83
14	E	3122	2974	8.89
15	E	3046	2902	43.97
15	E	3046	2902	43.93
16	E	1510	1439	6.20
16	E	1510	1439	6.16
17	E	1491	1420	0.41
17	E	1491	1420	0.43
18	E	1410	1343	13.24
18	E	1410	1343	13.19
19	E	1360	1295	1.46
19	E	1360	1295	1.43
20	E	1201	1144	2.13
20	E	1201	1144	2.17
21	E	983	937	0.07
21	E	983	937	0.06
22	E	925	881	1.22
22	E	925	881	1.26
23	E	368	351	0.04
23	E	368	351	0.04
24	E	235	223	0.03
24	E	235	223	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.473
C3	0.000	1.458	-0.096
C4	1.262	-0.729	-0.096
C5	-1.262	-0.729	-0.096
H6	0.000	1.510	-1.192
H7	1.307	-0.755	-1.192
H8	-1.307	-0.755	-1.192
H9	0.885	1.992	0.264
H10	-0.885	1.992	0.264
H11	1.283	-1.763	0.264
H12	2.168	-0.229	0.264
H13	-2.168	-0.229	0.264
H14	-1.283	-1.763	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0988	1.5314	1.5314	1.5314	2.1750	2.1750	2.1750	2.1830	2.1830	2.1830	2.1830	2.1830	2.1830
H2	1.0988		2.1413	2.1413	2.1413	3.0625	3.0625	3.0625	2.4930	2.4930	2.4930	2.4930	2.4930	2.4930
C3	1.5314	2.1413		2.5245	2.5245	1.0971	2.7937	2.7937	1.0952	1.0952	3.4852	2.7705	2.7705	3.4852
C4	1.5314	2.1413	2.5245		2.5245	2.7937	1.0971	2.7937	2.7705	3.4852	1.0952	1.0952	3.4852	2.7705
C5	1.5314	2.1413	2.5245	2.5245		2.7937	2.7937	1.0971	3.4852	2.7705	2.7705	3.4852	1.0952	1.0952
H6	2.1750	3.0625	1.0971	2.7937	2.7937		2.6148	2.6148	1.7708	1.7708	3.8045	3.1375	3.1375	3.8045
H7	2.1750	3.0625	2.7937	1.0971	2.7937	2.6148		2.6148	3.1375	3.8045	1.7708	1.7708	3.8045	3.1375
H8	2.1750	3.0625	2.7937	2.7937	1.0971	2.6148	2.6148		3.8045	3.1375	3.1375	3.8045	1.7708	1.7708
H9	2.1830	2.4930	1.0952	2.7705	3.4852	1.7708	3.1375	3.8045		1.7709	3.7763	2.5654	3.7763	4.3363
H10	2.1830	2.4930	1.0952	3.4852	2.7705	1.7708	3.8045	3.1375	1.7709		4.3363	3.7763	2.5654	3.7763
H11	2.1830	2.4930	3.4852	1.0952	2.7705	3.8045	1.7708	3.1375	3.7763	4.3363		1.7709	3.7763	2.5654
H12	2.1830	2.4930	2.7705	1.0952	3.4852	3.1375	1.7708	3.8045	2.5654	3.7763	1.7709		4.3363	3.7763
H13	2.1830	2.4930	2.7705	3.4852	1.0952	3.1375	3.8045	1.7708	3.7763	2.5654	3.7763	4.3363		1.7709
H14	2.1830	2.4930	3.4852	2.7705	1.0952	3.8045	3.1375	1.7708	4.3363	3.7763	2.5654	3.7763	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.590	C1	C3	H9	111.346
C1	C3	H10	111.346	C1	C4	H7	110.590
C1	C4	H11	111.346	C1	C4	H12	111.346
C1	C5	H8	110.590	C1	C5	H13	111.346
C1	C5	H14	111.346	H2	C1	C3	107.867
H2	C1	C4	107.867	H2	C1	C5	107.867
C3	C1	C4	111.027	C3	C1	C5	111.027
C4	C1	C5	111.027	H6	C3	H9	107.751
H6	C3	H10	107.751	H7	C4	H11	107.751
H7	C4	H12	107.751	H8	C5	H13	107.751
H8	C5	H14	107.751	H9	C3	H10	107.898
H11	C4	H12	107.898	H13	C5	H14	107.898

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.121
2	H	0.143
3	C	-0.542
4	C	-0.542
5	C	-0.542
6	H	0.152
7	H	0.152
8	H	0.152
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.151
14	H	0.151

	x	y	z
x	7.514	0.000	0.000
y	0.000	7.512	-0.002
z	0.000	-0.002	6.738

<r²>	99.285
(<r²>)^1/2	9.964

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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