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	hartrees
Energy at 0K	-117.604625
Energy at 298.15K
HF Energy	-117.087221
Nuclear repulsion energy	70.679874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3104	13.94
2	A'	3198	3030	8.99
3	A'	3185	3018	15.65
4	A'	3163	2997	9.00
5	A'	3075	2913	18.67
6	A'	1734	1643	7.33
7	A'	1527	1446	9.51
8	A'	1477	1399	1.15
9	A'	1436	1360	0.93
10	A'	1343	1272	0.37
11	A'	1209	1145	0.20
12	A'	956	905	3.58
13	A'	942	893	1.12
14	A'	424	401	0.85
15	A"	3138	2973	18.04
16	A"	1514	1435	5.02
17	A"	1086	1029	1.89
18	A"	1042	987	9.63
19	A"	954	904	33.13
20	A"	594	563	8.56
21	A"	203	192	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.503	0.000
C2	0.000	0.479	0.000
C3	1.291	0.145	0.000
H4	1.608	-0.893	0.000
H5	2.073	0.895	0.000
H6	-0.273	1.532	0.000
H7	-0.772	-1.532	0.000
H8	-1.775	-0.365	0.879
H9	-1.775	-0.365	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5033	2.5141	2.7738	3.5019	2.2108	1.0923	1.0944	1.0944
C2	1.5033		1.3336	2.1139	2.1139	1.0875	2.1543	2.1536	2.1536
C3	2.5141	1.3336		1.0851	1.0833	2.0907	2.6586	3.2304	3.2304
H4	2.7738	2.1139	1.0851		1.8472	3.0690	2.4644	3.5352	3.5352
H5	3.5019	2.1139	1.0833	1.8472		2.4310	3.7393	4.1435	4.1435
H6	2.2108	1.0875	2.0907	3.0690	2.4310		3.1040	2.5746	2.5746
H7	1.0923	2.1543	2.6586	2.4644	3.7393	3.1040		1.7719	1.7719
H8	1.0944	2.1536	3.2304	3.5352	4.1435	2.5746	1.7719		1.7585
H9	1.0944	2.1536	3.2304	3.5352	4.1435	2.5746	1.7719	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.691	C1	C2	H6	116.228
C2	C1	H7	111.203	C2	C1	H8	111.024
C2	C1	H9	111.024	C2	C3	H4	121.507
C2	C3	H5	121.660	C3	C2	H6	119.081
H4	C3	H5	116.833	H7	C1	H8	108.256
H7	C1	H9	108.256	H8	C1	H9	106.915

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)