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	hartrees
Energy at 0K	-117.687854
Energy at 298.15K	-117.694293
HF Energy	-117.687854
Nuclear repulsion energy	75.614690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3284	2983	42.30	92.74	0.15	0.26
2	A'	3213	2919	30.66	86.20	0.64	0.78
3	A'	3171	2881	59.33	179.68	0.19	0.32
4	A'	3101	2818	64.57	284.96	0.06	0.12
5	A'	1607	1460	4.86	7.27	0.73	0.85
6	A'	1603	1456	12.02	0.84	0.44	0.62
7	A'	1537	1397	2.44	0.72	0.27	0.43
8	A'	1274	1158	1.95	1.19	0.11	0.20
9	A'	1130	1026	0.47	0.17	0.54	0.70
10	A'	920	835	1.60	8.27	0.16	0.28
11	A'	475	431	18.88	0.62	0.46	0.63
12	A'	376	341	3.66	0.44	0.52	0.68
13	A'	172	157	0.10	0.33	0.75	0.86
14	A"	3213	2919	37.78	59.99	0.75	0.86
15	A"	3167	2878	11.07	18.25	0.75	0.86
16	A"	3097	2814	26.52	22.96	0.75	0.86
17	A"	1598	1452	0.57	3.14	0.75	0.86
18	A"	1591	1446	0.91	7.52	0.75	0.86
19	A"	1535	1394	4.64	0.87	0.75	0.86
20	A"	1473	1338	5.02	0.19	0.75	0.86
21	A"	1196	1087	0.04	2.98	0.75	0.86
22	A"	1021	928	0.34	0.33	0.75	0.86
23	A"	1008	916	0.22	0.01	0.75	0.86
24	A"	135	122	0.00	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.544	0.000
C2	-0.015	-0.200	1.297
C3	-0.015	-0.200	-1.297
H4	0.347	1.556	0.000
H5	-0.772	-0.979	1.303
H6	-0.772	-0.979	-1.303
H7	0.943	-0.688	1.478
H8	-0.205	0.459	2.135
H9	0.943	-0.688	-1.478
H10	-0.205	0.459	-2.135

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4957	1.4957	1.0752	2.1419	2.1419	2.1496	2.1448	2.1496	2.1448
C2	1.4957		2.5943	2.2137	1.0849	2.8173	1.0902	1.0826	2.9761	3.4997
C3	1.4957	2.5943		2.2137	2.8173	1.0849	2.9761	3.4997	1.0902	1.0826
H4	1.0752	2.2137	2.2137		3.0617	3.0617	2.7527	2.4631	2.7527	2.4631
H5	2.1419	1.0849	2.8173	3.0617		2.6059	1.7474	1.7545	3.2796	3.7688
H6	2.1419	2.8173	1.0849	3.0617	2.6059		3.2796	3.7688	1.7474	1.7545
H7	2.1496	1.0902	2.9761	2.7527	1.7474	3.2796		1.7504	2.9559	3.9603
H8	2.1448	1.0826	3.4997	2.4631	1.7545	3.7688	1.7504		3.9603	4.2694
H9	2.1496	2.9761	1.0902	2.7527	3.2796	1.7474	2.9559	3.9603		1.7504
H10	2.1448	3.4997	1.0826	2.4631	3.7688	1.7545	3.9603	4.2694	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.202	C1	C2	H7	111.502
C1	C2	H8	111.585	C1	C3	H6	111.202
C1	C3	H9	111.502	C1	C3	H10	111.585
C2	C1	C3	120.287	C2	C1	H4	117.952
C3	C1	H4	117.952	H5	C2	H7	106.903
H5	C2	H8	108.084	H6	C3	H9	106.903
H6	C3	H10	108.084	H7	C2	H8	107.342
H9	C3	H10	107.342

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)

using model chemistry: HF/aug-cc-pVQZ

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	-0.378
2	C	-0.778
3	C	-0.778
4	H	0.425
5	H	0.242
6	H	0.242
7	H	0.249
8	H	0.265
9	H	0.249
10	H	0.265

	x	y	z	Total
	0.236	-0.112	0.000	0.262
CHELPG
AIM
ESP

	x	y	z
x	4.952	0.003	0.000
y	0.003	5.423	0.000
z	0.000	0.000	6.158

<r²>	61.409
(<r²>)^1/2	7.836

All results from a given calculation for CH3CHCH3 (Isopropyl radical)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)