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	hartrees
Energy at 0K	-117.652031
Energy at 298.15K
HF Energy	-117.113813
Nuclear repulsion energy	70.789980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3063	14.62
2	A'	3168	2988	9.56
3	A'	3155	2976	17.53
4	A'	3131	2952	11.16
5	A'	3047	2874	22.13
6	A'	1724	1626	11.42
7	A'	1519	1432	12.90
8	A'	1471	1387	1.28
9	A'	1430	1349	1.10
10	A'	1336	1260	0.14
11	A'	1207	1138	0.17
12	A'	954	900	2.95
13	A'	940	886	1.86
14	A'	426	402	0.88
15	A"	3106	2929	17.47
16	A"	1506	1420	6.08
17	A"	1083	1021	3.47
18	A"	1031	972	12.43
19	A"	950	896	42.08
20	A"	592	558	11.30
21	A"	205	193	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-1.137	-0.500	0.000
C2	0.000	0.479	0.000
C3	1.289	0.142	0.000
H4	1.601	-0.896	0.000
H5	2.069	0.892	0.000
H6	-0.267	1.531	0.000
H7	-0.772	-1.528	0.000
H8	-1.772	-0.362	0.878
H9	-1.772	-0.362	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5005	2.5101	2.7664	3.4956	2.2102	1.0903	1.0924	1.0924
C2	1.5005		1.3325	2.1099	2.1100	1.0863	2.1500	2.1485	2.1485
C3	2.5101	1.3325		1.0838	1.0819	2.0863	2.6532	3.2241	3.2241
H4	2.7664	2.1099	1.0838		1.8484	3.0630	2.4559	3.5258	3.5258
H5	3.4956	2.1100	1.0819	1.8484		2.4221	3.7323	4.1346	4.1346
H6	2.2102	1.0863	2.0863	3.0630	2.4221		3.1007	2.5726	2.5726
H7	1.0903	2.1500	2.6532	2.4559	3.7323	3.1007		1.7693	1.7693
H8	1.0924	2.1485	3.2241	3.5258	4.1346	2.5726	1.7693		1.7565
H9	1.0924	2.1485	3.2241	3.5258	4.1346	2.5726	1.7693	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.652	C1	C2	H6	116.484
C2	C1	H7	111.177	C2	C1	H8	110.934
C2	C1	H9	110.934	C2	C3	H4	121.327
C2	C3	H5	121.490	C3	C2	H6	118.864
H4	C3	H5	117.183	H7	C1	H8	108.311
H7	C1	H9	108.311	H8	C1	H9	107.024

All results from a given calculation for CH₂CHCH₃ (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)