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	hartrees
Energy at 0K	-117.587944
Energy at 298.15K
HF Energy	-117.087449
Nuclear repulsion energy	70.956632

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'	3320	3120	9.05	49.25	0.65	0.79
2	A'	3231	3037	9.50	100.86	0.11	0.20
3	A'	3219	3026	12.21	38.62	0.25	0.41
4	A'	3209	3016	2.49	71.21	0.74	0.85
5	A'	3108	2921	14.05	120.64	0.02	0.03
6	A'	1722	1619	6.62	4.67	0.07	0.12
7	A'	1536	1443	11.23	13.24	0.69	0.82
8	A'	1475	1387	1.40	16.86	0.55	0.71
9	A'	1431	1345	1.55	4.33	0.74	0.85
10	A'	1340	1259	0.30	12.25	0.46	0.63
11	A'	1211	1138	0.26	2.31	0.69	0.82
12	A'	959	901	5.95	2.61	0.22	0.37
13	A'	952	895	0.03	2.80	0.15	0.26
14	A'	424	398	0.86	1.05	0.39	0.56
15	A"	3187	2995	11.45	74.75	0.75	0.86
16	A"	1525	1434	5.95	12.33	0.75	0.86
17	A"	1086	1021	0.80	0.12	0.75	0.86
18	A"	1052	989	11.07	0.18	0.75	0.86
19	A"	948	891	33.51	0.14	0.75	0.86
20	A"	597	561	9.54	8.26	0.75	0.86
21	A"	211	198	0.40	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.494	0.000
C2	0.000	0.477	0.000
C3	1.287	0.137	0.000
H4	1.595	-0.900	0.000
H5	2.070	0.881	0.000
H6	-0.265	1.529	0.000
H7	-0.775	-1.521	0.000
H8	-1.770	-0.354	0.876
H9	-1.770	-0.354	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4931	2.5028	2.7600	3.4874	2.2016	1.0886	1.0906	1.0906
C2	1.4931		1.3313	2.1072	2.1092	1.0848	2.1428	2.1423	2.1423
C3	2.5028	1.3313		1.0819	1.0802	2.0845	2.6460	3.2176	3.2176
H4	2.7600	2.1072	1.0819		1.8437	3.0591	2.4500	3.5195	3.5195
H5	3.4874	2.1092	1.0802	1.8437		2.4228	3.7236	4.1276	4.1276
H6	2.2016	1.0848	2.0845	3.0591	2.4228		3.0921	2.5647	2.5647
H7	1.0886	2.1428	2.6460	2.4500	3.7236	3.0921		1.7658	1.7658
H8	1.0906	2.1423	3.2176	3.5195	4.1276	2.5647	1.7658		1.7516
H9	1.0906	2.1423	3.2176	3.5195	4.1276	2.5647	1.7658	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.681	C1	C2	H6	116.413
C2	C1	H7	111.226	C2	C1	H8	111.059
C2	C1	H9	111.059	C2	C3	H4	121.321
C2	C3	H5	121.659	C3	C2	H6	118.907
H4	C3	H5	117.020	H7	C1	H8	108.246
H7	C1	H9	108.246	H8	C1	H9	106.837

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)