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	hartrees
Energy at 0K	-117.687601
Energy at 298.15K	-117.694035
HF Energy	-117.687601
Nuclear repulsion energy	75.612485

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	43.18	93.69	0.16	0.28
2	A'	3213	2918	31.29	90.12	0.64	0.78
3	A'	3171	2881	61.53	176.47	0.20	0.33
4	A'	3102	2818	64.53	269.08	0.07	0.13
5	A'	1607	1460	4.67	9.11	0.74	0.85
6	A'	1603	1456	11.94	1.03	0.50	0.67
7	A'	1537	1396	2.54	0.76	0.36	0.53
8	A'	1274	1158	2.00	1.24	0.12	0.21
9	A'	1129	1026	0.46	0.12	0.44	0.61
10	A'	919	835	1.63	8.29	0.18	0.30
11	A'	473	430	18.05	1.18	0.45	0.62
12	A'	375	341	3.64	0.35	0.55	0.71
13	A'	171	156	0.11	0.38	0.75	0.86
14	A"	3213	2919	38.12	63.46	0.75	0.86
15	A"	3167	2877	10.93	18.54	0.75	0.86
16	A"	3097	2814	26.63	21.91	0.75	0.86
17	A"	1598	1452	0.57	3.77	0.75	0.86
18	A"	1591	1445	0.94	9.05	0.75	0.86
19	A"	1535	1394	4.63	1.23	0.75	0.86
20	A"	1472	1338	5.04	0.21	0.75	0.86
21	A"	1196	1087	0.04	3.26	0.75	0.86
22	A"	1021	928	0.33	0.82	0.75	0.86
23	A"	1008	916	0.22	0.01	0.75	0.86
24	A"	134	121	0.00	0.11	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	0.345	1.557	0.000
H5	-0.771	-0.979	1.303
H6	-0.771	-0.979	-1.303
H7	0.943	-0.687	1.479
H8	-0.206	0.459	2.135
H9	0.943	-0.687	-1.479
H10	-0.206	0.459	-2.135

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4957	1.4957	1.0751	2.1419	2.1419	2.1498	2.1448	2.1498	2.1448
C2	1.4957		2.5945	2.2138	1.0849	2.8172	1.0901	1.0826	2.9771	3.4997
C3	1.4957	2.5945		2.2138	2.8172	1.0849	2.9771	3.4997	1.0901	1.0826
H4	1.0751	2.2138	2.2138		3.0617	3.0617	2.7533	2.4631	2.7533	2.4631
H5	2.1419	1.0849	2.8172	3.0617		2.6053	1.7473	1.7544	3.2802	3.7683
H6	2.1419	2.8172	1.0849	3.0617	2.6053		3.2802	3.7683	1.7473	1.7544
H7	2.1498	1.0901	2.9771	2.7533	1.7473	3.2802		1.7504	2.9580	3.9613
H8	2.1448	1.0826	3.4997	2.4631	1.7544	3.7683	1.7504		3.9613	4.2691
H9	2.1498	2.9771	1.0901	2.7533	3.2802	1.7473	2.9580	3.9613		1.7504
H10	2.1448	3.4997	1.0826	2.4631	3.7683	1.7544	3.9613	4.2691	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.198	C1	C2	H7	111.518
C1	C2	H8	111.579	C1	C3	H6	111.198
C1	C3	H9	111.518	C1	C3	H10	111.579
C2	C1	C3	120.300	C2	C1	H4	117.965
C3	C1	H4	117.965	H5	C2	H7	106.902
H5	C2	H8	108.077	H6	C3	H9	106.902
H6	C3	H10	108.077	H7	C2	H8	107.342
H9	C3	H10	107.342

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

using model chemistry: HF/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	-0.127
2	C	-0.203
3	C	-0.203
4	H	0.110
5	H	0.067
6	H	0.067
7	H	0.061
8	H	0.084
9	H	0.061
10	H	0.084

	x	y	z	Total
	0.227	-0.103	0.000	0.249
CHELPG
AIM
ESP

	x	y	z
x	4.759	0.040	0.000
y	0.040	5.281	0.000
z	0.000	0.000	6.034

<r²>	61.408
(<r²>)^1/2	7.836

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

using model chemistry: HF/cc-pVQZ

States and conformations

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