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	hartrees
Energy at 0K	-117.779912
Energy at 298.15K
HF Energy	-117.632878
Nuclear repulsion energy	70.433238

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'	3256	3256	16.47	64.58	0.62	0.76
2	A'	3170	3170	14.47	138.98	0.16	0.28
3	A'	3158	3158	14.82	64.49	0.11	0.20
4	A'	3130	3130	13.11	76.52	0.72	0.84
5	A'	3039	3039	25.10	213.44	0.02	0.04
6	A'	1704	1704	14.75	34.21	0.03	0.07
7	A'	1483	1483	14.14	3.00	0.57	0.73
8	A'	1447	1447	0.83	19.30	0.43	0.60
9	A'	1393	1393	1.58	1.69	0.75	0.86
10	A'	1323	1323	0.07	20.98	0.26	0.42
11	A'	1190	1190	0.24	0.95	0.49	0.66
12	A'	939	939	3.57	0.21	0.51	0.68
13	A'	934	934	2.28	8.13	0.05	0.09
14	A'	424	424	1.01	2.06	0.33	0.50
15	A"	3102	3102	18.32	83.98	0.75	0.86
16	A"	1466	1466	6.64	4.41	0.75	0.86
17	A"	1067	1067	4.84	0.95	0.75	0.86
18	A"	1023	1023	8.28	0.56	0.75	0.86
19	A"	958	958	47.65	2.39	0.75	0.86
20	A"	587	587	11.71	1.06	0.75	0.86
21	A"	204	204	0.47	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.144	-0.496	0.000
C2	0.000	0.477	0.000
C3	1.298	0.138	0.000
H4	1.613	-0.907	0.000
H5	2.082	0.894	0.000
H6	-0.265	1.537	0.000
H7	-0.785	-1.533	0.000
H8	-1.783	-0.351	0.883
H9	-1.783	-0.351	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5021	2.5231	2.7871	3.5129	2.2158	1.0972	1.0997	1.0997
C2	1.5021		1.3413	2.1246	2.1232	1.0933	2.1577	2.1551	2.1551
C3	2.5231	1.3413		1.0910	1.0889	2.0977	2.6704	3.2422	3.2422
H4	2.7871	2.1246	1.0910		1.8605	3.0819	2.4780	3.5526	3.5526
H5	3.5129	2.1232	1.0889	1.8605		2.4335	3.7561	4.1554	4.1554
H6	2.2158	1.0933	2.0977	3.0819	2.4335		3.1143	2.5787	2.5787
H7	1.0972	2.1577	2.6704	2.4780	3.7561	3.1143		1.7819	1.7819
H8	1.0997	2.1551	3.2422	3.5526	4.1554	2.5787	1.7819		1.7660
H9	1.0997	2.1551	3.2422	3.5526	4.1554	2.5787	1.7819	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.991	C1	C2	H6	116.361
C2	C1	H7	111.268	C2	C1	H8	110.900
C2	C1	H9	110.900	C2	C3	H4	121.394
C2	C3	H5	121.431	C3	C2	H6	118.648
H4	C3	H5	117.176	H7	C1	H8	108.401
H7	C1	H9	108.401	H8	C1	H9	106.816

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)