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	hartrees
Energy at 0K	-20.159110
Energy at 298.15K	-20.164614
HF Energy	-19.873058
Nuclear repulsion energy	39.305322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3179	63.56
2	A'	3100	3100	19.03
3	A'	3080	3080	64.19
4	A'	3063	3063	21.44
5	A'	2973	2973	45.53
6	A'	1663	1663	5.59
7	A'	1502	1502	11.42
8	A'	1457	1457	2.66
9	A'	1432	1432	1.49
10	A'	1313	1313	0.11
11	A'	1190	1190	0.74
12	A'	945	945	4.01
13	A'	908	908	0.53
14	A'	411	411	0.49
15	A"	3044	3044	61.15
16	A"	1481	1481	9.30
17	A"	1074	1074	2.30
18	A"	977	977	33.49
19	A"	855	855	55.35
20	A"	566	566	14.96
21	A"	181	181	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.184	-0.499	0.000
C2	0.000	0.500	0.000
C3	1.340	0.122	0.000
H4	1.645	-0.942	0.000
H5	2.149	0.878	0.000
H6	-0.258	1.579	0.000
H7	-0.816	-1.551	0.000
H8	-1.829	-0.353	0.902
H9	-1.829	-0.353	-0.902

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5490	2.5992	2.8636	3.6061	2.2744	1.1154	1.1179	1.1179
C2	1.5490		1.3926	2.1877	2.1819	1.1091	2.2080	2.2100	2.2100
C3	2.5992	1.3926		1.1064	1.1075	2.1628	2.7291	3.3285	3.3285
H4	2.8636	2.1877	1.1064		1.8886	3.1585	2.5353	3.6369	3.6369
H5	3.6061	2.1819	1.1075	1.8886		2.5069	3.8332	4.2601	4.2601
H6	2.2744	1.1091	2.1628	3.1585	2.5069		3.1796	2.6475	2.6475
H7	1.1154	2.2080	2.7291	2.5353	3.8332	3.1796		1.8100	1.8100
H8	1.1179	2.2100	3.3285	3.6369	4.2601	2.6475	1.8100		1.8030
H9	1.1179	2.2100	3.3285	3.6369	4.2601	2.6475	1.8100	1.8030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.077	C1	C2	H6	116.690
C2	C1	H7	110.878	C2	C1	H8	110.889
C2	C1	H9	110.889	C2	C3	H4	121.772
C2	C3	H5	121.136	C3	C2	H6	119.234
H4	C3	H5	117.092	H7	C1	H8	108.281
H7	C1	H9	108.281	H8	C1	H9	107.499

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCSD=FULL/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: CCSD=FULL/CEP-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)