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	hartrees
Energy at 0K	-117.778596
Energy at 298.15K
HF Energy	-117.632057
Nuclear repulsion energy	70.415618

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	3131	16.41	64.57	0.61	0.76
2	A'	3170	3049	13.90	141.72	0.15	0.27
3	A'	3158	3037	15.87	59.25	0.12	0.22
4	A'	3132	3012	12.03	78.17	0.72	0.84
5	A'	3042	2926	24.36	207.40	0.02	0.04
6	A'	1705	1640	14.72	32.57	0.04	0.08
7	A'	1481	1425	14.08	2.89	0.57	0.73
8	A'	1446	1390	0.82	19.73	0.44	0.62
9	A'	1392	1339	1.55	1.83	0.75	0.86
10	A'	1324	1273	0.06	20.73	0.27	0.42
11	A'	1190	1144	0.24	1.03	0.48	0.65
12	A'	940	904	3.13	0.20	0.75	0.85
13	A'	935	899	2.69	8.17	0.05	0.10
14	A'	423	407	1.01	2.08	0.36	0.52
15	A"	3103	2985	17.98	82.27	0.75	0.86
16	A"	1464	1408	6.50	4.20	0.75	0.86
17	A"	1061	1021	4.27	0.77	0.75	0.86
18	A"	1014	975	13.08	0.59	0.75	0.86
19	A"	945	909	43.86	3.08	0.75	0.86
20	A"	586	564	12.08	1.31	0.75	0.86
21	A"	205	197	0.46	0.55	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	1.612	-0.907	0.000
H5	2.082	0.894	0.000
H6	-0.265	1.539	0.000
H7	-0.785	-1.534	0.000
H8	-1.784	-0.351	0.884
H9	-1.784	-0.351	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5022	2.5233	2.7870	3.5136	2.2169	1.0980	1.1003	1.1003
C2	1.5022		1.3413	2.1249	2.1238	1.0943	2.1583	2.1558	2.1558
C3	2.5233	1.3413		1.0917	1.0897	2.0984	2.6706	3.2428	3.2428
H4	2.7870	2.1249	1.0917		1.8620	3.0831	2.4774	3.5528	3.5528
H5	3.5136	2.1238	1.0897	1.8620		2.4339	3.7571	4.1567	4.1567
H6	2.2169	1.0943	2.0984	3.0831	2.4339		3.1161	2.5805	2.5805
H7	1.0980	2.1583	2.6706	2.4774	3.7571	3.1161		1.7826	1.7826
H8	1.1003	2.1558	3.2428	3.5528	4.1567	2.5805	1.7826		1.7673
H9	1.1003	2.1558	3.2428	3.5528	4.1567	2.5805	1.7826	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.996	C1	C2	H6	116.380
C2	C1	H7	111.257	C2	C1	H8	110.920
C2	C1	H9	110.920	C2	C3	H4	121.361
C2	C3	H5	121.427	C3	C2	H6	118.625
H4	C3	H5	117.213	H7	C1	H8	108.368
H7	C1	H9	108.368	H8	C1	H9	106.850

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULL/aug-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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)