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	hartrees
Energy at 0K	-117.916555
Energy at 298.15K	-117.922186
HF Energy	-117.916555
Nuclear repulsion energy	71.046351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3239	14.49
2	A'	3156	3156	8.32
3	A'	3148	3148	22.67
4	A'	3128	3128	5.79
5	A'	3041	3041	20.98
6	A'	1729	1729	17.35
7	A'	1493	1493	17.36
8	A'	1452	1452	0.84
9	A'	1404	1404	2.82
10	A'	1331	1331	0.04
11	A'	1196	1196	0.31
12	A'	946	946	3.50
13	A'	939	939	3.93
14	A'	424	424	1.09
15	A"	3096	3096	14.17
16	A"	1479	1479	7.81
17	A"	1073	1073	3.66
18	A"	1034	1034	10.46
19	A"	955	955	48.55
20	A"	595	595	13.05
21	A"	207	207	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.131	-0.500	0.000
C2	0.000	0.471	0.000
C3	1.284	0.147	0.000
H4	1.607	-0.888	0.000
H5	2.059	0.901	0.000
H6	-0.273	1.523	0.000
H7	-0.774	-1.529	0.000
H8	-1.768	-0.358	0.876
H9	-1.768	-0.358	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4909	2.5006	2.7657	3.4848	2.1971	1.0892	1.0920	1.0920
C2	1.4909		1.3245	2.1044	2.1037	1.0862	2.1444	2.1398	2.1398
C3	2.5006	1.3245		1.0836	1.0817	2.0777	2.6540	3.2149	3.2149
H4	2.7657	2.1044	1.0836		1.8451	3.0566	2.4658	3.5266	3.5266
H5	3.4848	2.1037	1.0817	1.8451		2.4135	3.7326	4.1229	4.1229
H6	2.1971	1.0862	2.0777	3.0566	2.4135		3.0921	2.5567	2.5567
H7	1.0892	2.1444	2.6540	2.4658	3.7326	3.0921		1.7681	1.7681
H8	1.0920	2.1398	3.2149	3.5266	4.1229	2.5567	1.7681		1.7519
H9	1.0920	2.1398	3.2149	3.5266	4.1229	2.5567	1.7681	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.188	C1	C2	H6	116.088
C2	C1	H7	111.483	C2	C1	H8	110.936
C2	C1	H9	110.936	C2	C3	H4	121.509
C2	C3	H5	121.605	C3	C2	H6	118.724
H4	C3	H5	116.887	H7	C1	H8	108.317
H7	C1	H9	108.317	H8	C1	H9	106.675

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: mPW1PW91/6-311+G(3df,2pd)

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	0.033
2	C	-0.008
3	C	-0.182
4	H	0.022
5	H	0.038
6	H	0.009
7	H	0.022
8	H	0.033
9	H	0.033

	x	y	z	Total
	-0.429	-0.055	0.000	0.433
CHELPG
AIM
ESP

	x	y	z
x	7.533	0.066	0.000
y	0.066	5.377	0.000
z	0.000	0.000	4.681

<r²>	54.801
(<r²>)^1/2	7.403

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: mPW1PW91/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)