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	hartrees
Energy at 0K	-158.433632
Energy at 298.15K	-158.444280
HF Energy	-158.433632
Nuclear repulsion energy	134.531711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	2996	96.68
2	A₁	3048	2921	17.95
3	A₁	3038	2911	10.28
4	A₁	1493	1431	19.13
5	A₁	1411	1352	3.86
6	A₁	1200	1150	0.16
7	A₁	817	783	0.66
8	A₁	434	416	0.22
9	A₂	3128	2998	0.00
10	A₂	1457	1396	0.00
11	A₂	943	904	0.00
12	A₂	200	192	0.00
13	E	3132	3002	54.10
13	E	3132	3002	54.11
14	E	3118	2988	7.68
14	E	3118	2988	7.68
15	E	3041	2914	37.02
15	E	3041	2914	37.02
16	E	1487	1425	3.66
16	E	1487	1425	3.66
17	E	1465	1404	0.29
17	E	1465	1404	0.29
18	E	1387	1329	11.30
18	E	1387	1329	11.29
19	E	1346	1290	0.97
19	E	1346	1290	0.97
20	E	1197	1147	2.00
20	E	1197	1147	2.00
21	E	985	944	0.22
21	E	985	944	0.22
22	E	914	875	1.06
22	E	914	875	1.06
23	E	363	348	0.01
23	E	363	348	0.01
24	E	256	245	0.02
24	E	256	245	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.370
H2	0.000	0.000	1.472
C3	0.000	1.454	-0.095
C4	1.259	-0.727	-0.095
C5	-1.259	-0.727	-0.095
H6	0.000	1.512	-1.193
H7	1.309	-0.756	-1.193
H8	-1.309	-0.756	-1.193
H9	0.887	1.990	0.267
H10	-0.887	1.990	0.267
H11	1.280	-1.763	0.267
H12	2.167	-0.226	0.267
H13	-2.167	-0.226	0.267
H14	-1.280	-1.763	0.267

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1019	1.5266	1.5266	1.5266	2.1746	2.1746	2.1746	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811
H2	1.1019		2.1376	2.1376	2.1376	3.0639	3.0639	3.0639	2.4897	2.4897	2.4897	2.4897	2.4897	2.4897
C3	1.5266	2.1376		2.5185	2.5185	1.0996	2.7936	2.7936	1.0979	1.0979	3.4814	2.7659	2.7659	3.4814
C4	1.5266	2.1376	2.5185		2.5185	2.7936	1.0996	2.7936	2.7659	3.4814	1.0979	1.0979	3.4814	2.7659
C5	1.5266	2.1376	2.5185	2.5185		2.7936	2.7936	1.0996	3.4814	2.7659	2.7659	3.4814	1.0979	1.0979
H6	2.1746	3.0639	1.0996	2.7936	2.7936		2.6185	2.6185	1.7742	1.7742	3.8073	3.1382	3.1382	3.8073
H7	2.1746	3.0639	2.7936	1.0996	2.7936	2.6185		2.6185	3.1382	3.8073	1.7742	1.7742	3.8073	3.1382
H8	2.1746	3.0639	2.7936	2.7936	1.0996	2.6185	2.6185		3.8073	3.1382	3.1382	3.8073	1.7742	1.7742
H9	2.1811	2.4897	1.0979	2.7659	3.4814	1.7742	3.1382	3.8073		1.7747	3.7736	2.5590	3.7736	4.3338
H10	2.1811	2.4897	1.0979	3.4814	2.7659	1.7742	3.8073	3.1382	1.7747		4.3338	3.7736	2.5590	3.7736
H11	2.1811	2.4897	3.4814	1.0979	2.7659	3.8073	1.7742	3.1382	3.7736	4.3338		1.7747	3.7736	2.5590
H12	2.1811	2.4897	2.7659	1.0979	3.4814	3.1382	1.7742	3.8073	2.5590	3.7736	1.7747		4.3338	3.7736
H13	2.1811	2.4897	2.7659	3.4814	1.0979	3.1382	3.8073	1.7742	3.7736	2.5590	3.7736	4.3338		1.7747
H14	2.1811	2.4897	3.4814	2.7659	1.0979	3.8073	3.1382	1.7742	4.3338	3.7736	2.5590	3.7736	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.742	C1	C3	H9	111.368
C1	C3	H10	111.368	C1	C4	H7	110.742
C1	C4	H11	111.368	C1	C4	H12	111.368
C1	C5	H8	110.742	C1	C5	H13	111.368
C1	C5	H14	111.368	H2	C1	C3	107.732
H2	C1	C4	107.732	H2	C1	C5	107.732
C3	C1	C4	111.153	C3	C1	C5	111.153
C4	C1	C5	111.153	H6	C3	H9	107.673
H6	C3	H10	107.673	H7	C4	H11	107.673
H7	C4	H12	107.673	H8	C5	H13	107.673
H8	C5	H14	107.673	H9	C3	H10	107.847
H11	C4	H12	107.847	H13	C5	H14	107.847

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

using model chemistry: mPW1PW91/aug-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	-1.010
2	H	-0.289
3	C	0.810
4	C	0.810
5	C	0.810
6	H	-0.070
7	H	-0.070
8	H	-0.070
9	H	-0.154
10	H	-0.154
11	H	-0.154
12	H	-0.154
13	H	-0.154
14	H	-0.154

<r²>	99.159
(<r²>)^1/2	9.958

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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