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	hartrees
Energy at 0K	-117.896653
Energy at 298.15K
HF Energy	-117.896653
Nuclear repulsion energy	70.847606

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'	3233	3092	19.63	68.17	0.62	0.77
2	A'	3154	3017	14.69	131.21	0.17	0.29
3	A'	3140	3003	23.70	44.56	0.22	0.36
4	A'	3122	2986	9.52	92.07	0.73	0.84
5	A'	3036	2904	24.66	165.08	0.02	0.04
6	A'	1742	1667	14.03	18.98	0.12	0.22
7	A'	1499	1434	16.81	8.79	0.67	0.80
8	A'	1454	1391	0.94	20.61	0.60	0.75
9	A'	1411	1350	2.90	3.81	0.75	0.85
10	A'	1334	1276	0.08	17.39	0.40	0.57
11	A'	1197	1145	0.50	1.79	0.75	0.86
12	A'	954	912	4.16	0.16	0.68	0.81
13	A'	936	895	2.91	5.37	0.16	0.27
14	A'	435	416	0.97	1.68	0.45	0.62
15	A"	3097	2962	22.53	93.86	0.75	0.86
16	A"	1485	1420	9.15	10.46	0.75	0.86
17	A"	1078	1031	2.10	1.09	0.75	0.86
18	A"	1037	992	11.84	0.60	0.75	0.86
19	A"	955	914	50.29	1.11	0.75	0.86
20	A"	596	570	13.99	7.44	0.75	0.86
21	A"	199	191	0.47	1.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.505	0.000
C2	0.000	0.474	0.000
C3	1.286	0.150	0.000
H4	1.609	-0.887	0.000
H5	2.062	0.908	0.000
H6	-0.276	1.527	0.000
H7	-0.770	-1.535	0.000
H8	-1.771	-0.365	0.879
H9	-1.771	-0.365	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4981	2.5072	2.7688	3.4942	2.2059	1.0925	1.0948	1.0948
C2	1.4981		1.3266	2.1076	2.1072	1.0886	2.1521	2.1479	2.1479
C3	2.5072	1.3266		1.0865	1.0843	2.0827	2.6590	3.2225	3.2225
H4	2.7688	2.1076	1.0865		1.8516	3.0632	2.4654	3.5307	3.5307
H5	3.4942	2.1072	1.0843	1.8516		2.4189	3.7404	4.1334	4.1334
H6	2.2059	1.0886	2.0827	3.0632	2.4189		3.1022	2.5669	2.5669
H7	1.0925	2.1521	2.6590	2.4654	3.7404	3.1022		1.7729	1.7729
H8	1.0948	2.1479	3.2225	3.5307	4.1334	2.5669	1.7729		1.7585
H9	1.0948	2.1479	3.2225	3.5307	4.1334	2.5669	1.7729	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.034	C1	C2	H6	116.134
C2	C1	H7	111.389	C2	C1	H8	110.908
C2	C1	H9	110.908	C2	C3	H4	121.395
C2	C3	H5	121.540	C3	C2	H6	118.831
H4	C3	H5	117.064	H7	C1	H8	108.303
H7	C1	H9	108.303	H8	C1	H9	106.866

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/6-311G**

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	-0.306
2	C	-0.172
3	C	-0.233
4	H	0.111
5	H	0.118
6	H	0.113
7	H	0.117
8	H	0.126
9	H	0.126

	x	y	z	Total
	-0.384	-0.031	0.000	0.385
CHELPG
AIM
ESP

	x	y	z
x	7.057	-0.073	0.000
y	-0.073	4.830	0.000
z	0.000	0.000	3.405

<r²>	54.948
(<r²>)^1/2	7.413

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)