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	hartrees
Energy at 0K	-20.481201
Energy at 298.15K	-20.486784
HF Energy	-20.481201
Nuclear repulsion energy	40.035440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3271	26.20
2	A'	3205	3205	21.83
3	A'	3187	3187	24.79
4	A'	3181	3181	3.27
5	A'	3088	3088	25.28
6	A'	1760	1760	11.02
7	A'	1491	1491	16.23
8	A'	1446	1446	2.00
9	A'	1400	1400	2.28
10	A'	1307	1307	0.09
11	A'	1185	1185	0.66
12	A'	941	941	5.08
13	A'	919	919	3.14
14	A'	416	416	0.88
15	A"	3158	3158	28.67
16	A"	1481	1481	11.90
17	A"	1072	1072	6.07
18	A"	1026	1026	20.74
19	A"	970	970	68.79
20	A"	590	590	18.59
21	A"	201	201	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.155	-0.490	0.000
C2	0.000	0.493	0.000
C3	1.308	0.118	0.000
H4	1.602	-0.936	0.000
H5	2.111	0.864	0.000
H6	-0.251	1.560	0.000
H7	-0.794	-1.529	0.000
H8	-1.794	-0.345	0.887
H9	-1.794	-0.345	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5167	2.5368	2.7924	3.5350	2.2401	1.0995	1.1027	1.1027
C2	1.5167		1.3606	2.1467	2.1429	1.0953	2.1721	2.1693	2.1693
C3	2.5368	1.3606		1.0945	1.0955	2.1228	2.6702	3.2591	3.2591
H4	2.7924	2.1467	1.0945		1.8705	3.1079	2.4677	3.5590	3.5590
H5	3.5350	2.1429	1.0955	1.8705		2.4616	3.7629	4.1822	4.1822
H6	2.2401	1.0953	2.1228	3.1079	2.4616		3.1355	2.6063	2.6063
H7	1.0995	2.1721	2.6702	2.4677	3.7629	3.1355		1.7857	1.7857
H8	1.1027	2.1693	3.2591	3.5590	4.1822	2.6063	1.7857		1.7736
H9	1.1027	2.1693	3.2591	3.5590	4.1822	2.6063	1.7857	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.592	C1	C2	H6	117.183
C2	C1	H7	111.246	C2	C1	H8	110.832
C2	C1	H9	110.832	C2	C3	H4	121.563
C2	C3	H5	121.117	C3	C2	H6	119.225
H4	C3	H5	117.321	H7	C1	H8	108.361
H7	C1	H9	108.361	H8	C1	H9	107.063

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: M06-2X/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	-0.523
2	C	-0.077
3	C	-0.549
4	H	0.243
5	H	0.175
6	H	0.278
7	H	0.170
8	H	0.141
9	H	0.141

	x	y	z	Total
	-0.394	-0.015	0.000	0.394
CHELPG
AIM
ESP

	x	y	z
x	6.752	-0.145	0.000
y	-0.145	4.237	0.000
z	0.000	0.000	3.093

<r²>	48.698
(<r²>)^1/2	6.978

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: M06-2X/CEP-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)