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	hartrees
Energy at 0K	-117.839302
Energy at 298.15K
HF Energy	-117.839302
Nuclear repulsion energy	70.597805

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'	3270	3270	26.59	62.77	0.62	0.76
2	A'	3184	3184	9.21	141.63	0.13	0.23
3	A'	3171	3171	32.22	15.82	0.44	0.61
4	A'	3145	3145	10.71	86.30	0.73	0.85
5	A'	3050	3050	27.76	144.95	0.03	0.05
6	A'	1761	1761	10.59	12.05	0.09	0.17
7	A'	1547	1547	16.18	17.27	0.73	0.84
8	A'	1500	1500	0.76	27.28	0.57	0.73
9	A'	1470	1470	6.51	8.61	0.68	0.81
10	A'	1370	1370	0.06	18.99	0.47	0.64
11	A'	1234	1234	1.17	4.01	0.75	0.86
12	A'	990	990	5.22	0.61	0.53	0.69
13	A'	952	952	1.95	5.81	0.21	0.35
14	A'	446	446	0.80	1.40	0.43	0.60
15	A"	3119	3119	26.85	97.78	0.75	0.86
16	A"	1534	1534	11.42	20.40	0.75	0.86
17	A"	1117	1117	0.01	1.17	0.75	0.86
18	A"	1055	1055	12.58	0.85	0.75	0.86
19	A"	995	995	64.57	0.72	0.75	0.86
20	A"	608	608	15.34	15.12	0.75	0.86
21	A"	194	194	0.58	2.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.140	-0.502	0.000
C2	0.000	0.478	0.000
C3	1.293	0.146	0.000
H4	1.614	-0.893	0.000
H5	2.076	0.897	0.000
H6	-0.278	1.532	0.000
H7	-0.777	-1.535	0.000
H8	-1.778	-0.364	0.882
H9	-1.778	-0.364	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5029	2.5173	2.7810	3.5067	2.2089	1.0946	1.0970	1.0970
C2	1.5029		1.3348	2.1173	2.1177	1.0899	2.1574	2.1555	2.1555
C3	2.5173	1.3348		1.0872	1.0851	2.0944	2.6664	3.2350	3.2350
H4	2.7810	2.1173	1.0872		1.8488	3.0750	2.4755	3.5438	3.5438
H5	3.5067	2.1177	1.0851	1.8488		2.4373	3.7488	4.1493	4.1493
H6	2.2089	1.0899	2.0944	3.0750	2.4373		3.1070	2.5732	2.5732
H7	1.0946	2.1574	2.6664	2.4755	3.7488	3.1070		1.7746	1.7746
H8	1.0970	2.1555	3.2350	3.5438	4.1493	2.5732	1.7746		1.7633
H9	1.0970	2.1555	3.2350	3.5438	4.1493	2.5732	1.7746	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.917	C1	C2	H6	115.932
C2	C1	H7	111.342	C2	C1	H8	111.042
C2	C1	H9	111.042	C2	C3	H4	121.563
C2	C3	H5	121.778	C3	C2	H6	119.151
H4	C3	H5	116.659	H7	C1	H8	108.135
H7	C1	H9	108.135	H8	C1	H9	106.974

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/6-31G

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	-0.519
2	C	-0.084
3	C	-0.347
4	H	0.146
5	H	0.150
6	H	0.151
7	H	0.164
8	H	0.169
9	H	0.169

	x	y	z	Total
	-0.382	-0.017	0.000	0.382
CHELPG
AIM
ESP

	x	y	z
x	6.558	-0.152	0.000
y	-0.152	4.447	0.000
z	0.000	0.000	2.683

<r²>	55.093
(<r²>)^1/2	7.422

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)