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	hartrees
Energy at 0K	-117.717641
Energy at 298.15K	-117.723183
HF Energy	-117.717641
Nuclear repulsion energy	69.823814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3194	34.68
2	A'	3101	3101	27.92
3	A'	3086	3086	30.94
4	A'	3074	3074	0.68
5	A'	2967	2967	27.36
6	A'	1665	1665	16.29
7	A'	1473	1473	24.28
8	A'	1423	1423	1.53
9	A'	1388	1388	13.15
10	A'	1293	1293	0.05
11	A'	1174	1174	2.35
12	A'	932	932	9.49
13	A'	919	919	1.97
14	A'	413	413	1.17
15	A"	3042	3042	31.03
16	A"	1462	1462	16.02
17	A"	1047	1047	0.07
18	A"	1002	1002	23.47
19	A"	942	942	83.54
20	A"	576	576	20.84
21	A"	193	193	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-1.157	-0.496	0.000
C2	0.000	0.478	0.000
C3	1.313	0.137	0.000
H4	1.635	-0.912	0.000
H5	2.104	0.895	0.000
H6	-0.269	1.546	0.000
H7	-0.806	-1.543	0.000
H8	-1.801	-0.347	0.889
H9	-1.801	-0.347	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5126	2.5499	2.8229	3.5457	2.2269	1.1039	1.1075	1.1075
C2	1.5126		1.3567	2.1462	2.1451	1.1011	2.1756	2.1710	2.1710
C3	2.5499	1.3567		1.0972	1.0960	2.1184	2.7039	3.2741	3.2741
H4	2.8229	2.1462	1.0972		1.8674	3.1091	2.5211	3.5935	3.5935
H5	3.5457	2.1451	1.0960	1.8674		2.4604	3.7964	4.1930	4.1930
H6	2.2269	1.1011	2.1184	3.1091	2.4604		3.1350	2.5923	2.5923
H7	1.1039	2.1756	2.7039	2.5211	3.7964	3.1350		1.7915	1.7915
H8	1.1075	2.1710	3.2741	3.5935	4.1930	2.5923	1.7915		1.7778
H9	1.1075	2.1710	3.2741	3.5935	4.1930	2.5923	1.7915	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.330	C1	C2	H6	115.974
C2	C1	H7	111.553	C2	C1	H8	110.963
C2	C1	H9	110.963	C2	C3	H4	121.634
C2	C3	H5	121.628	C3	C2	H6	118.695
H4	C3	H5	116.738	H7	C1	H8	108.212
H7	C1	H9	108.212	H8	C1	H9	106.756

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBE/LANL2DZ

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	-0.728
2	C	-0.030
3	C	-0.555
4	H	0.215
5	H	0.216
6	H	0.206
7	H	0.225
8	H	0.225
9	H	0.225

	x	y	z	Total
	-0.487	-0.034	0.000	0.488
CHELPG
AIM
ESP

	x	y	z
x	6.773	-0.119	0.000
y	-0.119	4.350	0.000
z	0.000	0.000	2.946

<r²>	56.085
(<r²>)^1/2	7.489

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBE/LANL2DZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)