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	hartrees
Energy at 0K	-117.750431
Energy at 298.15K
HF Energy	-117.618585
Nuclear repulsion energy	70.671263

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'	3273	3104	21.00	61.35	0.63	0.78
2	A'	3191	3027	4.23	144.57	0.13	0.23
3	A'	3181	3017	33.02	12.31	0.72	0.84
4	A'	3154	2992	10.78	80.16	0.73	0.84
5	A'	3068	2910	24.20	135.61	0.03	0.05
6	A'	1741	1651	8.00	8.11	0.08	0.14
7	A'	1545	1465	10.02	16.63	0.71	0.83
8	A'	1491	1414	0.99	23.28	0.55	0.71
9	A'	1454	1379	0.96	6.84	0.74	0.85
10	A'	1351	1281	0.26	17.39	0.46	0.63
11	A'	1218	1155	0.29	3.70	0.75	0.86
12	A'	967	917	4.01	0.46	0.50	0.66
13	A'	945	896	1.40	5.36	0.22	0.36
14	A'	429	407	0.87	1.17	0.40	0.57
15	A"	3125	2964	24.90	92.54	0.75	0.86
16	A"	1531	1452	6.10	17.12	0.75	0.86
17	A"	1096	1039	0.70	0.41	0.75	0.86
18	A"	1042	988	12.08	0.38	0.75	0.86
19	A"	937	889	39.14	0.33	0.75	0.86
20	A"	593	562	9.89	13.32	0.75	0.86
21	A"	208	197	0.41	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.499	0.000
C2	0.000	0.477	0.000
C3	1.292	0.143	0.000
H4	1.610	-0.896	0.000
H5	2.075	0.893	0.000
H6	-0.271	1.532	0.000
H7	-0.777	-1.530	0.000
H8	-1.778	-0.361	0.880
H9	-1.778	-0.361	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5001	2.5144	2.7775	3.5028	2.2087	1.0931	1.0956	1.0956
C2	1.5001		1.3346	2.1159	2.1166	1.0888	2.1526	2.1533	2.1533
C3	2.5144	1.3346		1.0862	1.0844	2.0908	2.6607	3.2327	3.2327
H4	2.7775	2.1159	1.0862		1.8480	3.0709	2.4696	3.5404	3.5404
H5	3.5028	2.1166	1.0844	1.8480		2.4317	3.7424	4.1463	4.1463
H6	2.2087	1.0888	2.0908	3.0709	2.4317		3.1037	2.5745	2.5745
H7	1.0931	2.1526	2.6607	2.4696	3.7424	3.1037		1.7726	1.7726
H8	1.0956	2.1533	3.2327	3.5404	4.1463	2.5745	1.7726		1.7592
H9	1.0956	2.1533	3.2327	3.5404	4.1463	2.5745	1.7726	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.893	C1	C2	H6	116.199
C2	C1	H7	111.239	C2	C1	H8	111.146
C2	C1	H9	111.146	C2	C3	H4	121.529
C2	C3	H5	121.745	C3	C2	H6	118.908
H4	C3	H5	116.726	H7	C1	H8	108.165
H7	C1	H9	108.165	H8	C1	H9	106.803

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)