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	hartrees
Energy at 0K	-20.527601
Energy at 298.15K
HF Energy	-20.527601
Nuclear repulsion energy	39.916917

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'	3220	3110	35.54	63.19	0.56	0.72
2	A'	3148	3040	14.42	133.69	0.23	0.38
3	A'	3135	3027	37.54	25.94	0.36	0.53
4	A'	3115	3008	14.60	79.77	0.73	0.84
5	A'	3029	2925	35.21	174.53	0.03	0.06
6	A'	1719	1660	11.96	21.78	0.10	0.18
7	A'	1491	1440	15.50	13.42	0.65	0.79
8	A'	1441	1392	1.59	18.31	0.65	0.79
9	A'	1403	1355	1.01	6.90	0.63	0.77
10	A'	1309	1264	0.26	16.06	0.36	0.53
11	A'	1182	1141	0.77	5.57	0.68	0.81
12	A'	927	896	7.74	4.02	0.28	0.44
13	A'	917	886	0.21	3.63	0.25	0.41
14	A'	414	400	1.07	3.25	0.59	0.74
15	A"	3078	2972	41.96	87.50	0.75	0.86
16	A"	1481	1430	11.15	15.64	0.75	0.86
17	A"	1057	1021	5.03	5.38	0.75	0.86
18	A"	1018	983	25.58	0.66	0.75	0.86
19	A"	932	900	74.11	6.81	0.75	0.86
20	A"	582	562	18.79	4.19	0.75	0.86
21	A"	201	194	0.55	1.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.159	-0.494	0.000
C2	0.000	0.490	0.000
C3	1.314	0.126	0.000
H4	1.620	-0.927	0.000
H5	2.111	0.879	0.000
H6	-0.255	1.557	0.000
H7	-0.803	-1.538	0.000
H8	-1.802	-0.348	0.888
H9	-1.802	-0.348	-0.888

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5203	2.5491	2.8125	3.5469	2.2419	1.1026	1.1068	1.1068
C2	1.5203		1.3634	2.1523	2.1470	1.0978	2.1808	2.1771	2.1771
C3	2.5491	1.3634		1.0961	1.0972	2.1244	2.6919	3.2747	3.2747
H4	2.8125	2.1523	1.0961		1.8714	3.1130	2.4987	3.5831	3.5831
H5	3.5469	2.1470	1.0972	1.8714		2.4622	3.7859	4.1967	4.1967
H6	2.2419	1.0978	2.1244	3.1130	2.4622		3.1434	2.6103	2.6103
H7	1.1026	2.1808	2.6919	2.4987	3.7859	3.1434		1.7901	1.7901
H8	1.1068	2.1771	3.2747	3.5831	4.1967	2.6103	1.7901		1.7769
H9	1.1068	2.1771	3.2747	3.5831	4.1967	2.6103	1.7901	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.157	C1	C2	H6	116.890
C2	C1	H7	111.500	C2	C1	H8	110.954
C2	C1	H9	110.954	C2	C3	H4	121.733
C2	C3	H5	121.134	C3	C2	H6	118.953
H4	C3	H5	117.133	H7	C1	H8	108.234
H7	C1	H9	108.234	H8	C1	H9	106.789

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.557
2	C	-0.066
3	C	-0.556
4	H	0.246
5	H	0.178
6	H	0.275
7	H	0.182
8	H	0.149
9	H	0.149

	x	y	z	Total
	-0.429	-0.016	0.000	0.429
CHELPG
AIM
ESP

	x	y	z
x	6.967	-0.115	0.000
y	-0.115	4.303	0.000
z	0.000	0.000	3.141

<r²>	49.017
(<r²>)^1/2	7.001

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)