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	hartrees
Energy at 0K	-20.326210
Energy at 298.15K	-20.331751
HF Energy	-19.922056
Nuclear repulsion energy	39.747994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3081	38.82
2	A'	3159	3013	16.62
3	A'	3139	2994	42.87
4	A'	3126	2982	13.21
5	A'	3040	2899	36.42
6	A'	1717	1637	7.21
7	A'	1505	1435	12.08
8	A'	1464	1396	1.65
9	A'	1423	1358	0.69
10	A'	1316	1255	0.22
11	A'	1197	1142	0.37
12	A'	944	900	4.90
13	A'	926	883	0.18
14	A'	417	397	0.69
15	A"	3104	2960	41.79
16	A"	1490	1421	8.76
17	A"	1074	1024	4.04
18	A"	999	953	30.37
19	A"	867	826	54.84
20	A"	578	551	14.68
21	A"	193	184	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.167	-0.491	0.000
C2	0.000	0.494	0.000
C3	1.321	0.118	0.000
H4	1.619	-0.941	0.000
H5	2.124	0.871	0.000
H6	-0.250	1.567	0.000
H7	-0.803	-1.537	0.000
H8	-1.807	-0.342	0.895
H9	-1.807	-0.342	-0.895

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5267	2.5607	2.8218	3.5611	2.2525	1.1074	1.1103	1.1103
C2	1.5267		1.3732	2.1632	2.1571	1.1015	2.1837	2.1826	2.1826
C3	2.5607	1.3732		1.0997	1.1010	2.1369	2.6922	3.2854	3.2854
H4	2.8218	2.1632	1.0997		1.8804	3.1273	2.4944	3.5914	3.5914
H5	3.5611	2.1571	1.1010	1.8804		2.4738	3.7899	4.2098	4.2098
H6	2.2525	1.1015	2.1369	3.1273	2.4738		3.1524	2.6204	2.6204
H7	1.1074	2.1837	2.6922	2.4944	3.7899	3.1524		1.7992	1.7992
H8	1.1103	2.1826	3.2854	3.5914	4.2098	2.6204	1.7992		1.7892
H9	1.1103	2.1826	3.2854	3.5914	4.2098	2.6204	1.7992	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.938	C1	C2	H6	117.051
C2	C1	H7	110.996	C2	C1	H8	110.735
C2	C1	H9	110.735	C2	C3	H4	121.642
C2	C3	H5	120.956	C3	C2	H6	119.012
H4	C3	H5	117.402	H7	C1	H8	108.446
H7	C1	H9	108.446	H8	C1	H9	107.363

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: QCISD/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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All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: QCISD/CEP-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)