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	hartrees
Energy at 0K	-117.793054
Energy at 298.15K	-117.798682
HF Energy	-117.793054
Nuclear repulsion energy	71.004252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3234	13.81
2	A'	3152	3152	8.95
3	A'	3143	3143	21.08
4	A'	3124	3124	5.29
5	A'	3036	3036	20.25
6	A'	1728	1728	17.56
7	A'	1486	1486	17.75
8	A'	1445	1445	0.86
9	A'	1397	1397	3.06
10	A'	1326	1326	0.05
11	A'	1193	1193	0.31
12	A'	942	942	3.30
13	A'	940	940	4.27
14	A'	423	423	1.10
15	A"	3093	3093	13.32
16	A"	1471	1471	8.01
17	A"	1069	1069	3.68
18	A"	1031	1031	10.61
19	A"	951	951	48.43
20	A"	594	594	13.24
21	A"	210	210	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-1.132	-0.499	0.000
C2	0.000	0.471	0.000
C3	1.285	0.145	0.000
H4	1.606	-0.891	0.000
H5	2.062	0.900	0.000
H6	-0.272	1.525	0.000
H7	-0.774	-1.529	0.000
H8	-1.769	-0.356	0.877
H9	-1.769	-0.356	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4907	2.5006	2.7654	3.4863	2.1984	1.0907	1.0935	1.0935
C2	1.4907		1.3253	2.1060	2.1058	1.0878	2.1450	2.1409	2.1409
C3	2.5006	1.3253		1.0852	1.0832	2.0799	2.6535	3.2163	3.2163
H4	2.7654	2.1060	1.0852		1.8482	3.0599	2.4636	3.5276	3.5276
H5	3.4863	2.1058	1.0832	1.8482		2.4162	3.7337	4.1257	4.1257
H6	2.1984	1.0878	2.0799	3.0599	2.4162		3.0947	2.5587	2.5587
H7	1.0907	2.1450	2.6535	2.4636	3.7337	3.0947		1.7707	1.7707
H8	1.0935	2.1409	3.2163	3.5276	4.1257	2.5587	1.7707		1.7541
H9	1.0935	2.1409	3.2163	3.5276	4.1257	2.5587	1.7707	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.150	C1	C2	H6	116.116
C2	C1	H7	111.455	C2	C1	H8	110.947
C2	C1	H9	110.947	C2	C3	H4	121.457
C2	C3	H5	121.612	C3	C2	H6	118.734
H4	C3	H5	116.930	H7	C1	H8	108.328
H7	C1	H9	108.328	H8	C1	H9	106.660

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBE1PBE/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	0.028
2	C	-0.032
3	C	-0.180
4	H	0.024
5	H	0.042
6	H	0.015
7	H	0.025
8	H	0.038
9	H	0.038

	x	y	z	Total
	-0.432	-0.054	0.000	0.435
CHELPG
AIM
ESP

	x	y	z
x	7.564	0.065	0.000
y	0.065	5.407	0.000
z	0.000	0.000	4.695

<r²>	54.867
(<r²>)^1/2	7.407

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBE1PBE/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)