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	hartrees
Energy at 0K	-117.682677
Energy at 298.15K
HF Energy	-117.113958
Nuclear repulsion energy	71.027901

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'	3285	3097	10.26	55.16	0.63	0.77
2	A'	3195	3012	11.33	117.11	0.10	0.18
3	A'	3183	3001	14.81	56.78	0.17	0.29
4	A'	3173	2991	2.87	77.23	0.72	0.84
5	A'	3078	2901	17.79	174.20	0.02	0.03
6	A'	1708	1611	11.15	19.96	0.02	0.04
7	A'	1516	1429	15.42	5.89	0.52	0.69
8	A'	1462	1379	1.48	12.46	0.48	0.65
9	A'	1418	1337	2.11	1.42	0.66	0.80
10	A'	1328	1252	0.08	15.12	0.27	0.42
11	A'	1202	1133	0.15	1.06	0.52	0.68
12	A'	950	896	5.69	1.69	0.10	0.18
13	A'	947	893	0.32	5.54	0.06	0.11
14	A'	426	401	0.88	1.78	0.36	0.52
15	A"	3151	2971	11.18	70.12	0.75	0.86
16	A"	1503	1417	7.12	3.98	0.75	0.86
17	A"	1075	1014	2.75	0.45	0.75	0.86
18	A"	1036	976	13.58	0.46	0.75	0.86
19	A"	945	891	42.06	2.39	0.75	0.86
20	A"	594	560	12.36	0.89	0.75	0.86
21	A"	209	197	0.52	0.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.491	0.000
C2	0.000	0.477	0.000
C3	1.286	0.133	0.000
H4	1.587	-0.906	0.000
H5	2.068	0.877	0.000
H6	-0.256	1.530	0.000
H7	-0.775	-1.517	0.000
H8	-1.767	-0.350	0.875
H9	-1.767	-0.350	-0.875

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4911	2.4996	2.7524	3.4822	2.2036	1.0871	1.0890	1.0890
C2	1.4911		1.3314	2.1046	2.1063	1.0841	2.1390	2.1384	2.1384
C3	2.4996	1.3314		1.0812	1.0793	2.0815	2.6399	3.2128	3.2128
H4	2.7524	2.1046	1.0812		1.8466	3.0547	2.4392	3.5104	3.5104
H5	3.4822	2.1063	1.0793	1.8466		2.4145	3.7164	4.1207	4.1207
H6	2.2036	1.0841	2.0815	3.0547	2.4145		3.0909	2.5660	2.5660
H7	1.0871	2.1390	2.6399	2.4392	3.7164	3.0909		1.7639	1.7639
H8	1.0890	2.1384	3.2128	3.5104	4.1207	2.5660	1.7639		1.7500
H9	1.0890	2.1384	3.2128	3.5104	4.1207	2.5660	1.7639	1.7500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.551	C1	C2	H6	116.786
C2	C1	H7	111.159	C2	C1	H8	110.992
C2	C1	H9	110.992	C2	C3	H4	121.111
C2	C3	H5	121.434	C3	C2	H6	118.662
H4	C3	H5	117.455	H7	C1	H8	108.308
H7	C1	H9	108.308	H8	C1	H9	106.927

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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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All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)