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	hartrees
Energy at 0K	-117.564772
Energy at 298.15K	-117.570386
HF Energy	-117.085092
Nuclear repulsion energy	70.664846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3305	20.58
2	A'	3220	3220	9.03
3	A'	3209	3209	28.31
4	A'	3185	3185	12.38
5	A'	3094	3094	26.52
6	A'	1748	1748	9.45
7	A'	1547	1547	11.43
8	A'	1501	1501	1.24
9	A'	1460	1460	1.04
10	A'	1354	1354	0.13
11	A'	1223	1223	0.24
12	A'	971	971	2.25
13	A'	950	950	1.36
14	A'	429	429	0.66
15	A"	3163	3163	22.00
16	A"	1526	1526	6.09
17	A"	1095	1095	5.49
18	A"	1026	1026	18.45
19	A"	926	926	46.85
20	A"	586	586	11.72
21	A"	191	191	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.143	-0.496	0.000
C2	0.000	0.479	0.000
C3	1.294	0.137	0.000
H4	1.607	-0.900	0.000
H5	2.077	0.883	0.000
H6	-0.266	1.532	0.000
H7	-0.781	-1.524	0.000
H8	-1.774	-0.355	0.879
H9	-1.774	-0.355	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5024	2.5182	2.7791	3.5030	2.2096	1.0897	1.0914	1.0914
C2	1.5024		1.3388	2.1174	2.1162	1.0855	2.1501	2.1488	2.1488
C3	2.5182	1.3388		1.0829	1.0811	2.0924	2.6583	3.2300	3.2300
H4	2.7791	2.1174	1.0829		1.8435	3.0688	2.4681	3.5360	3.5360
H5	3.5030	2.1162	1.0811	1.8435		2.4311	3.7366	4.1402	4.1402
H6	2.2096	1.0855	2.0924	3.0688	2.4311		3.0990	2.5709	2.5709
H7	1.0897	2.1501	2.6583	2.4681	3.7366	3.0990		1.7681	1.7681
H8	1.0914	2.1488	3.2300	3.5360	4.1402	2.5709	1.7681		1.7575
H9	1.0914	2.1488	3.2300	3.5360	4.1402	2.5709	1.7681	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.719	C1	C2	H6	116.322
C2	C1	H7	111.085	C2	C1	H8	110.875
C2	C1	H9	110.875	C2	C3	H4	121.571
C2	C3	H5	121.601	C3	C2	H6	118.959
H4	C3	H5	116.828	H7	C1	H8	108.312
H7	C1	H9	108.312	H8	C1	H9	107.246

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCSD=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)