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	hartrees
Energy at 0K	-20.580328
Energy at 298.15K	-20.585887
HF Energy	-20.580328
Nuclear repulsion energy	39.975672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3103	34.23
2	A'	3170	3034	22.85
3	A'	3154	3019	40.08
4	A'	3145	3010	3.20
5	A'	3049	2919	34.46
6	A'	1732	1658	12.68
7	A'	1490	1426	16.55
8	A'	1440	1379	1.59
9	A'	1398	1339	1.37
10	A'	1308	1253	0.16
11	A'	1184	1133	0.81
12	A'	933	893	6.71
13	A'	921	882	1.81
14	A'	412	394	1.04
15	A"	3110	2977	37.51
16	A"	1479	1416	11.65
17	A"	1055	1010	5.42
18	A"	1019	976	23.20
19	A"	931	891	71.68
20	A"	583	558	18.93
21	A"	200	192	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.157	-0.491	0.000
C2	0.000	0.488	0.000
C3	1.312	0.123	0.000
H4	1.620	-0.929	0.000
H5	2.109	0.876	0.000
H6	-0.254	1.555	0.000
H7	-0.805	-1.535	0.000
H8	-1.799	-0.342	0.887
H9	-1.799	-0.342	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5156	2.5446	2.8111	3.5411	2.2367	1.1013	1.1054	1.1054
C2	1.5156		1.3619	2.1517	2.1447	1.0974	2.1768	2.1710	2.1710
C3	2.5446	1.3619		1.0959	1.0969	2.1224	2.6892	3.2688	3.2688
H4	2.8111	2.1517	1.0959		1.8707	3.1115	2.4995	3.5807	3.5807
H5	3.5411	2.1447	1.0969	1.8707		2.4587	3.7827	4.1891	4.1891
H6	2.2367	1.0974	2.1224	3.1115	2.4587		3.1387	2.6027	2.6027
H7	1.1013	2.1768	2.6892	2.4995	3.7827	3.1387		1.7884	1.7884
H8	1.1054	2.1710	3.2688	3.5807	4.1891	2.6027	1.7884		1.7747
H9	1.1054	2.1710	3.2688	3.5807	4.1891	2.6027	1.7884	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.248	C1	C2	H6	116.836
C2	C1	H7	111.592	C2	C1	H8	110.879
C2	C1	H9	110.879	C2	C3	H4	121.824
C2	C3	H5	121.073	C3	C2	H6	118.917
H4	C3	H5	117.104	H7	C1	H8	108.269
H7	C1	H9	108.269	H8	C1	H9	106.776

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3PW91/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	-0.544
2	C	-0.077
3	C	-0.536
4	H	0.238
5	H	0.175
6	H	0.266
7	H	0.179
8	H	0.149
9	H	0.149

	x	y	z	Total
	-0.430	-0.029	0.000	0.431
CHELPG
AIM
ESP

	x	y	z
x	6.920	-0.121	0.000
y	-0.121	4.292	0.000
z	0.000	0.000	3.130

<r²>	48.809
(<r²>)^1/2	6.986

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3PW91/CEP-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)