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	hartrees
Energy at 0K	-117.648610
Energy at 298.15K
HF Energy	-117.113910
Nuclear repulsion energy	70.834441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3071	14.02
2	A'	3175	2994	9.60
3	A'	3162	2982	16.94
4	A'	3140	2962	10.03
5	A'	3054	2880	21.00
6	A'	1735	1636	10.43
7	A'	1521	1434	13.03
8	A'	1474	1390	1.26
9	A'	1433	1351	1.23
10	A'	1340	1263	0.19
11	A'	1208	1140	0.15
12	A'	956	902	3.03
13	A'	942	889	1.86
14	A'	427	403	0.87
15	A"	3116	2939	16.66
16	A"	1508	1422	6.24
17	A"	1086	1024	3.39
18	A"	1034	975	12.03
19	A"	958	903	42.33
20	A"	594	560	11.46
21	A"	204	193	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.502	0.000
C2	0.000	0.478	0.000
C3	1.288	0.144	0.000
H4	1.601	-0.893	0.000
H5	2.066	0.895	0.000
H6	-0.268	1.531	0.000
H7	-0.770	-1.528	0.000
H8	-1.770	-0.364	0.878
H9	-1.770	-0.364	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5003	2.5083	2.7646	3.4936	2.2098	1.0899	1.0919	1.0919
C2	1.5003		1.3305	2.1081	2.1079	1.0860	2.1494	2.1482	2.1482
C3	2.5083	1.3305		1.0835	1.0816	2.0843	2.6517	3.2221	3.2221
H4	2.7646	2.1081	1.0835		1.8477	3.0609	2.4544	3.5237	3.5237
H5	3.4936	2.1079	1.0816	1.8477		2.4198	3.7305	4.1324	4.1324
H6	2.2098	1.0860	2.0843	3.0609	2.4198		3.0999	2.5722	2.5722
H7	1.0899	2.1494	2.6517	2.4544	3.7305	3.0999		1.7685	1.7685
H8	1.0919	2.1482	3.2221	3.5237	4.1324	2.5722	1.7685		1.7558
H9	1.0919	2.1482	3.2221	3.5237	4.1324	2.5722	1.7685	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.658	C1	C2	H6	116.480
C2	C1	H7	111.173	C2	C1	H8	110.948
C2	C1	H9	110.948	C2	C3	H4	121.343
C2	C3	H5	121.488	C3	C2	H6	118.862
H4	C3	H5	117.169	H7	C1	H8	108.299
H7	C1	H9	108.299	H8	C1	H9	107.023

All results from a given calculation for CH₂CHCH₃ (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)