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	hartrees
Energy at 0K	-117.848272
Energy at 298.15K	-117.853885
HF Energy	-117.848272
Nuclear repulsion energy	70.253314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3131	36.35
2	A'	3181	3045	27.35
3	A'	3163	3028	35.23
4	A'	3152	3017	1.89
5	A'	3042	2912	31.46
6	A'	1719	1646	16.10
7	A'	1521	1456	23.68
8	A'	1471	1408	1.57
9	A'	1436	1375	11.77
10	A'	1335	1278	0.07
11	A'	1210	1158	2.10
12	A'	963	922	7.73
13	A'	942	902	2.27
14	A'	424	406	1.02
15	A"	3120	2986	34.66
16	A"	1510	1446	15.28
17	A"	1089	1042	0.00
18	A"	1038	994	19.02
19	A"	984	942	86.04
20	A"	596	571	20.56
21	A"	194	185	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.150	-0.499	0.000
C2	0.000	0.476	0.000
C3	1.305	0.141	0.000
H4	1.630	-0.898	0.000
H5	2.087	0.897	0.000
H6	-0.271	1.534	0.000
H7	-0.799	-1.537	0.000
H8	-1.787	-0.351	0.883
H9	-1.787	-0.351	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5075	2.5371	2.8090	3.5255	2.2143	1.0954	1.0988	1.0988
C2	1.5075		1.3471	2.1319	2.1294	1.0922	2.1652	2.1583	2.1583
C3	2.5371	1.3471		1.0889	1.0878	2.1032	2.6911	3.2533	3.2533
H4	2.8090	2.1319	1.0889		1.8519	3.0869	2.5121	3.5719	3.5719
H5	3.5255	2.1294	1.0878	1.8519		2.4433	3.7754	4.1654	4.1654
H6	2.2143	1.0922	2.1032	3.0869	2.4433		3.1152	2.5751	2.5751
H7	1.0954	2.1652	2.6911	2.5121	3.7754	3.1152		1.7777	1.7777
H8	1.0988	2.1583	3.2533	3.5719	4.1654	2.5751	1.7777		1.7660
H9	1.0988	2.1583	3.2533	3.5719	4.1654	2.5751	1.7777	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.345	C1	C2	H6	115.886
C2	C1	H7	111.594	C2	C1	H8	110.835
C2	C1	H9	110.835	C2	C3	H4	121.772
C2	C3	H5	121.627	C3	C2	H6	118.769
H4	C3	H5	116.601	H7	C1	H8	108.227
H7	C1	H9	108.227	H8	C1	H9	106.954

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3PW91/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	-0.698
2	C	-0.027
3	C	-0.534
4	H	0.204
5	H	0.209
6	H	0.197
7	H	0.215
8	H	0.217
9	H	0.217

	x	y	z	Total
	-0.468	-0.034	0.000	0.469
CHELPG
AIM
ESP

	x	y	z
x	6.645	-0.177	0.000
y	-0.177	4.239	0.000
z	0.000	0.000	2.891

<r²>	55.565
(<r²>)^1/2	7.454

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3PW91/LANL2DZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)