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	hartrees
Energy at 0K	-117.953714
Energy at 298.15K
HF Energy	-117.953714
Nuclear repulsion energy	70.879349

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'	3206	3101	16.40	66.49	0.60	0.75
2	A'	3126	3023	2.65	170.37	0.13	0.22
3	A'	3119	3016	28.86	13.28	0.73	0.84
4	A'	3087	2985	10.21	85.68	0.67	0.80
5	A'	3011	2911	23.97	191.44	0.03	0.06
6	A'	1707	1650	16.85	36.30	0.05	0.09
7	A'	1496	1447	15.76	4.55	0.54	0.70
8	A'	1452	1404	0.98	19.77	0.42	0.60
9	A'	1411	1364	1.99	2.32	0.67	0.81
10	A'	1330	1286	0.03	20.93	0.28	0.44
11	A'	1192	1153	0.32	1.08	0.74	0.85
12	A'	950	919	3.33	0.14	0.75	0.86
13	A'	923	893	3.35	6.77	0.05	0.10
14	A'	427	413	1.05	2.22	0.36	0.53
15	A"	3052	2952	17.34	84.76	0.75	0.86
16	A"	1481	1432	7.01	4.30	0.75	0.86
17	A"	1073	1038	3.12	1.07	0.75	0.86
18	A"	1028	994	10.69	0.58	0.75	0.86
19	A"	949	918	47.55	3.35	0.75	0.86
20	A"	593	573	12.63	1.06	0.75	0.86
21	A"	206	199	0.50	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.505	0.000
C2	0.000	0.473	0.000
C3	1.288	0.151	0.000
H4	1.615	-0.882	0.000
H5	2.061	0.908	0.000
H6	-0.276	1.523	0.000
H7	-0.776	-1.534	0.000
H8	-1.773	-0.365	0.876
H9	-1.773	-0.365	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4971	2.5092	2.7752	3.4936	2.2020	1.0901	1.0931	1.0931
C2	1.4971		1.3272	2.1079	2.1067	1.0866	2.1515	2.1476	2.1476
C3	2.5092	1.3272		1.0838	1.0818	2.0806	2.6645	3.2251	3.2251
H4	2.7752	2.1079	1.0838		1.8442	3.0599	2.4785	3.5374	3.5374
H5	3.4936	2.1067	1.0818	1.8442		2.4174	3.7432	4.1337	4.1337
H6	2.2020	1.0866	2.0806	3.0599	2.4174		3.0981	2.5639	2.5639
H7	1.0901	2.1515	2.6645	2.4785	3.7432	3.0981		1.7686	1.7686
H8	1.0931	2.1476	3.2251	3.5374	4.1337	2.5639	1.7686		1.7524
H9	1.0931	2.1476	3.2251	3.5374	4.1337	2.5639	1.7686	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.248	C1	C2	H6	116.013
C2	C1	H7	111.557	C2	C1	H8	111.054
C2	C1	H9	111.054	C2	C3	H4	121.590
C2	C3	H5	121.640	C3	C2	H6	118.739
H4	C3	H5	116.770	H7	C1	H8	108.212
H7	C1	H9	108.212	H8	C1	H9	106.557

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.408
2	C	-0.001
3	C	-0.420
4	H	0.131
5	H	0.145
6	H	0.123
7	H	0.135
8	H	0.147
9	H	0.147

	x	y	z	Total
	-0.424	-0.053	0.000	0.427
CHELPG
AIM
ESP

	x	y	z
x	7.635	0.069	0.000
y	0.069	5.441	0.000
z	0.000	0.000	4.743

<r²>	55.232
(<r²>)^1/2	7.432

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)