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	hartrees
Energy at 0K	-117.822632
Energy at 298.15K
HF Energy	-117.662549
Nuclear repulsion energy	70.877813

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'	3251	3251	17.42	62.91	0.62	0.76
2	A'	3166	3166	8.26	162.95	0.15	0.26
3	A'	3159	3159	24.36	23.43	0.31	0.48
4	A'	3131	3131	11.28	87.60	0.72	0.84
5	A'	3048	3048	24.00	178.74	0.02	0.05
6	A'	1713	1713	12.49	16.40	0.05	0.10
7	A'	1514	1514	14.78	7.74	0.67	0.80
8	A'	1469	1469	0.96	19.22	0.52	0.69
9	A'	1429	1429	1.89	3.70	0.73	0.85
10	A'	1340	1340	0.05	18.66	0.34	0.50
11	A'	1204	1204	0.37	1.90	0.75	0.86
12	A'	959	959	3.08	0.35	0.56	0.72
13	A'	933	933	2.35	6.05	0.12	0.21
14	A'	430	430	0.87	1.53	0.44	0.61
15	A"	3103	3103	20.21	84.20	0.75	0.86
16	A"	1494	1494	8.09	9.38	0.75	0.86
17	A"	1080	1080	3.57	0.55	0.75	0.86
18	A"	1027	1027	16.76	0.92	0.75	0.86
19	A"	916	916	47.32	1.33	0.75	0.86
20	A"	586	586	12.12	5.96	0.75	0.86
21	A"	202	202	0.58	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.500	0.000
C2	0.000	0.475	0.000
C3	1.288	0.145	0.000
H4	1.606	-0.891	0.000
H5	2.065	0.897	0.000
H6	-0.271	1.527	0.000
H7	-0.774	-1.528	0.000
H8	-1.771	-0.361	0.877
H9	-1.771	-0.361	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4971	2.5081	2.7697	3.4921	2.2037	1.0897	1.0921	1.0921
C2	1.4971		1.3299	2.1086	2.1075	1.0857	2.1479	2.1459	2.1459
C3	2.5081	1.3299		1.0831	1.0811	2.0833	2.6555	3.2222	3.2222
H4	2.7697	2.1086	1.0831		1.8451	3.0606	2.4644	3.5293	3.5293
H5	3.4921	2.1075	1.0811	1.8451		2.4192	3.7336	4.1309	4.1309
H6	2.2037	1.0857	2.0833	3.0606	2.4192		3.0961	2.5658	2.5658
H7	1.0897	2.1479	2.6555	2.4644	3.7336	3.0961		1.7680	1.7680
H8	1.0921	2.1459	3.2222	3.5293	4.1309	2.5658	1.7680		1.7547
H9	1.0921	2.1459	3.2222	3.5293	4.1309	2.5658	1.7680	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.944	C1	C2	H6	116.221
C2	C1	H7	111.286	C2	C1	H8	110.986
C2	C1	H9	110.986	C2	C3	H4	121.479
C2	C3	H5	121.542	C3	C2	H6	118.835
H4	C3	H5	116.978	H7	C1	H8	108.256
H7	C1	H9	108.256	H8	C1	H9	106.908

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)