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	hartrees
Energy at 0K	-117.863872
Energy at 298.15K
HF Energy	-117.863872
Nuclear repulsion energy	70.712620

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'	3264	3096	20.98	63.36	0.62	0.77
2	A'	3183	3019	8.32	142.58	0.14	0.25
3	A'	3172	3009	30.24	15.35	0.42	0.59
4	A'	3147	2985	10.63	83.26	0.74	0.85
5	A'	3057	2900	25.05	139.26	0.03	0.05
6	A'	1767	1676	10.61	13.63	0.11	0.19
7	A'	1531	1452	12.69	15.10	0.72	0.84
8	A'	1482	1405	1.05	26.61	0.57	0.72
9	A'	1441	1367	1.75	6.73	0.75	0.85
10	A'	1348	1278	0.20	17.88	0.46	0.63
11	A'	1213	1150	0.42	3.42	0.75	0.86
12	A'	964	914	4.41	0.37	0.54	0.70
13	A'	944	896	1.95	5.54	0.22	0.35
14	A'	436	413	0.89	1.29	0.42	0.59
15	A"	3120	2959	23.73	96.51	0.75	0.86
16	A"	1516	1438	7.73	17.41	0.75	0.86
17	A"	1090	1034	0.66	0.63	0.75	0.86
18	A"	1044	990	11.57	0.46	0.75	0.86
19	A"	954	905	45.71	0.50	0.75	0.86
20	A"	594	563	11.72	13.40	0.75	0.86
21	A"	201	191	0.46	2.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.504	0.000
C2	0.000	0.476	0.000
C3	1.289	0.148	0.000
H4	1.612	-0.891	0.000
H5	2.069	0.904	0.000
H6	-0.276	1.530	0.000
H7	-0.773	-1.536	0.000
H8	-1.775	-0.365	0.881
H9	-1.775	-0.365	-0.881

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5001	2.5114	2.7751	3.5010	2.2082	1.0946	1.0968	1.0968
C2	1.5001		1.3301	2.1132	2.1132	1.0901	2.1553	2.1525	2.1525
C3	2.5114	1.3301		1.0881	1.0861	2.0882	2.6625	3.2291	3.2291
H4	2.7751	2.1132	1.0881		1.8521	3.0703	2.4703	3.5385	3.5385
H5	3.5010	2.1132	1.0861	1.8521		2.4281	3.7459	4.1430	4.1430
H6	2.2082	1.0901	2.0882	3.0703	2.4281		3.1064	2.5717	2.5717
H7	1.0946	2.1553	2.6625	2.4703	3.7459	3.1064		1.7752	1.7752
H8	1.0968	2.1525	3.2291	3.5385	4.1430	2.5717	1.7752		1.7619
H9	1.0968	2.1525	3.2291	3.5385	4.1430	2.5717	1.7752	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.981	C1	C2	H6	116.074
C2	C1	H7	111.374	C2	C1	H8	111.006
C2	C1	H9	111.006	C2	C3	H4	121.502
C2	C3	H5	121.672	C3	C2	H6	118.945
H4	C3	H5	116.826	H7	C1	H8	108.209
H7	C1	H9	108.209	H8	C1	H9	106.864

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	-0.540
2	C	-0.079
3	C	-0.381
4	H	0.157
5	H	0.162
6	H	0.156
7	H	0.172
8	H	0.176
9	H	0.176

	x	y	z	Total
	-0.352	-0.012	0.000	0.352
CHELPG
AIM
ESP

	x	y	z
x	6.591	-0.094	0.000
y	-0.094	4.526	0.000
z	0.000	0.000	2.820

<r²>	54.887
(<r²>)^1/2	7.409

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)