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	hartrees
Energy at 0K	-117.652836
Energy at 298.15K
HF Energy	-117.113777
Nuclear repulsion energy	70.772660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3095	14.89
2	A'	3165	3019	9.46
3	A'	3153	3007	17.62
4	A'	3127	2983	11.58
5	A'	3044	2903	22.45
6	A'	1720	1641	11.77
7	A'	1518	1448	12.81
8	A'	1470	1402	1.29
9	A'	1430	1363	1.08
10	A'	1335	1273	0.12
11	A'	1206	1150	0.18
12	A'	954	910	2.93
13	A'	939	896	1.85
14	A'	426	406	0.88
15	A"	3103	2959	17.77
16	A"	1505	1435	6.02
17	A"	1082	1032	3.50
18	A"	1030	982	12.50
19	A"	948	904	42.00
20	A"	592	564	11.26
21	A"	205	195	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.500	0.000
C2	0.000	0.479	0.000
C3	1.290	0.142	0.000
H4	1.601	-0.896	0.000
H5	2.070	0.892	0.000
H6	-0.267	1.532	0.000
H7	-0.773	-1.528	0.000
H8	-1.772	-0.361	0.878
H9	-1.772	-0.361	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5007	2.5108	2.7673	3.4964	2.2105	1.0905	1.0926	1.0926
C2	1.5007		1.3331	2.1106	2.1106	1.0864	2.1503	2.1489	2.1489
C3	2.5108	1.3331		1.0840	1.0820	2.0870	2.6540	3.2250	3.2250
H4	2.7673	2.1106	1.0840		1.8487	3.0637	2.4567	3.5268	3.5268
H5	3.4964	2.1106	1.0820	1.8487		2.4228	3.7332	4.1355	4.1355
H6	2.2105	1.0864	2.0870	3.0637	2.4228		3.1013	2.5730	2.5730
H7	1.0905	2.1503	2.6540	2.4567	3.7332	3.1013		1.7696	1.7696
H8	1.0926	2.1489	3.2250	3.5268	4.1355	2.5730	1.7696		1.7568
H9	1.0926	2.1489	3.2250	3.5268	4.1355	2.5730	1.7696	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.657	C1	C2	H6	116.486
C2	C1	H7	111.181	C2	C1	H8	110.939
C2	C1	H9	110.939	C2	C3	H4	121.326
C2	C3	H5	121.490	C3	C2	H6	118.857
H4	C3	H5	117.184	H7	C1	H8	108.307
H7	C1	H9	108.307	H8	C1	H9	107.019

All results from a given calculation for CH₂CHCH₃ (Propene)

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

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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All results from a given calculation for CH2CHCH3 (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)