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	hartrees
Energy at 0K	-20.503528
Energy at 298.15K	-20.509169
HF Energy	-20.503528
Nuclear repulsion energy	40.186897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3237	33.46
2	A'	3147	3147	27.32
3	A'	3129	3129	31.38
4	A'	3120	3120	0.43
5	A'	3011	3011	33.30
6	A'	1708	1708	15.76
7	A'	1517	1517	19.34
8	A'	1464	1464	1.93
9	A'	1431	1431	7.63
10	A'	1330	1330	0.04
11	A'	1205	1205	0.98
12	A'	957	957	6.10
13	A'	942	942	1.46
14	A'	423	423	0.87
15	A"	3095	3095	31.02
16	A"	1506	1506	13.51
17	A"	1086	1086	1.11
18	A"	1033	1033	16.58
19	A"	969	969	69.10
20	A"	595	595	17.40
21	A"	196	196	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.151	-0.498	0.000
C2	0.000	0.480	0.000
C3	1.306	0.138	0.000
H4	1.623	-0.905	0.000
H5	2.093	0.890	0.000
H6	-0.270	1.539	0.000
H7	-0.796	-1.536	0.000
H8	-1.789	-0.354	0.883
H9	-1.789	-0.354	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5102	2.5376	2.8040	3.5284	2.2199	1.0963	1.0993	1.0993
C2	1.5102		1.3495	2.1339	2.1328	1.0936	2.1669	2.1624	2.1624
C3	2.5376	1.3495		1.0907	1.0887	2.1086	2.6868	3.2558	3.2558
H4	2.8040	2.1339	1.0907		1.8556	3.0921	2.5004	3.5681	3.5681
H5	3.5284	2.1328	1.0887	1.8556		2.4506	3.7724	4.1712	4.1712
H6	2.2199	1.0936	2.1086	3.0921	2.4506		3.1197	2.5830	2.5830
H7	1.0963	2.1669	2.6868	2.5004	3.7724	3.1197		1.7786	1.7786
H8	1.0993	2.1624	3.2558	3.5681	4.1712	2.5830	1.7786		1.7663
H9	1.0993	2.1624	3.2558	3.5681	4.1712	2.5830	1.7786	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.986	C1	C2	H6	116.061
C2	C1	H7	111.481	C2	C1	H8	110.942
C2	C1	H9	110.942	C2	C3	H4	121.603
C2	C3	H5	121.662	C3	C2	H6	118.953
H4	C3	H5	116.734	H7	C1	H8	108.201
H7	C1	H9	108.201	H8	C1	H9	106.901

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBE1PBE/CEP-121G

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	-0.652
2	C	0.082
3	C	-0.406
4	H	0.149
5	H	0.140
6	H	0.148
7	H	0.179
8	H	0.180
9	H	0.180

	x	y	z	Total
	-0.448	-0.033	0.000	0.449
CHELPG
AIM
ESP

	x	y	z
x	7.192	-0.188	0.000
y	-0.188	4.801	0.000
z	0.000	0.000	3.431

<r²>	48.808
(<r²>)^1/2	6.986

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBE1PBE/CEP-121G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)