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	hartrees
Energy at 0K	-117.720398
Energy at 298.15K
HF Energy	-117.114005
Nuclear repulsion energy	70.927456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3260	14.25
2	A'	3179	3179	9.05
3	A'	3167	3167	17.77
4	A'	3142	3142	10.75
5	A'	3060	3060	21.73
6	A'	1732	1732	11.63
7	A'	1522	1522	13.35
8	A'	1474	1474	1.31
9	A'	1434	1434	1.24
10	A'	1338	1338	0.12
11	A'	1210	1210	0.17
12	A'	957	957	3.29
13	A'	946	946	1.71
14	A'	427	427	0.88
15	A"	3117	3117	16.94
16	A"	1510	1510	6.30
17	A"	1087	1087	3.26
18	A"	1035	1035	11.97
19	A"	956	956	42.83
20	A"	596	596	11.45
21	A"	206	206	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.498	0.000
C2	0.000	0.477	0.000
C3	1.287	0.142	0.000
H4	1.599	-0.895	0.000
H5	2.066	0.890	0.000
H6	-0.267	1.528	0.000
H7	-0.773	-1.525	0.000
H8	-1.769	-0.360	0.877
H9	-1.769	-0.360	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4964	2.5051	2.7629	3.4890	2.2048	1.0886	1.0907	1.0907
C2	1.4964		1.3299	2.1067	2.1067	1.0847	2.1457	2.1440	2.1440
C3	2.5051	1.3299		1.0822	1.0803	2.0823	2.6496	3.2184	3.2184
H4	2.7629	2.1067	1.0822		1.8449	3.0580	2.4545	3.5213	3.5213
H5	3.4890	2.1067	1.0803	1.8449		2.4179	3.7271	4.1273	4.1273
H6	2.2048	1.0847	2.0823	3.0580	2.4179		3.0949	2.5669	2.5669
H7	1.0886	2.1457	2.6496	2.4545	3.7271	3.0949		1.7661	1.7661
H8	1.0907	2.1440	3.2184	3.5213	4.1273	2.5669	1.7661		1.7535
H9	1.0907	2.1440	3.2184	3.5213	4.1273	2.5669	1.7661	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.738	C1	C2	H6	116.441
C2	C1	H7	111.232	C2	C1	H8	110.966
C2	C1	H9	110.966	C2	C3	H4	121.371
C2	C3	H5	121.529	C3	C2	H6	118.822
H4	C3	H5	117.099	H7	C1	H8	108.265
H7	C1	H9	108.265	H8	C1	H9	106.991

All results from a given calculation for CH₂CHCH₃ (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)