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	hartrees
Energy at 0K	-117.656425
Energy at 298.15K	-117.662065
HF Energy	-117.114841
Nuclear repulsion energy	70.849962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3251	13.80
2	A'	3171	3171	9.55
3	A'	3157	3157	16.26
4	A'	3136	3136	9.84
5	A'	3049	3049	20.21
6	A'	1737	1737	10.49
7	A'	1517	1517	13.01
8	A'	1473	1473	1.03
9	A'	1430	1430	1.33
10	A'	1341	1341	0.18
11	A'	1208	1208	0.15
12	A'	957	957	3.10
13	A'	943	943	1.76
14	A'	426	426	0.87
15	A"	3113	3113	16.10
16	A"	1504	1504	6.19
17	A"	1086	1086	3.38
18	A"	1035	1035	12.02
19	A"	958	958	41.97
20	A"	594	594	11.26
21	A"	205	205	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	0.145	0.000
H4	1.602	-0.891	0.000
H5	2.066	0.896	0.000
H6	-0.270	1.529	0.000
H7	-0.770	-1.529	0.000
H8	-1.769	-0.364	0.878
H9	-1.769	-0.364	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5003	2.5085	2.7654	3.4936	2.2084	1.0895	1.0914	1.0914
C2	1.5003		1.3300	2.1075	2.1075	1.0855	2.1492	2.1469	2.1469
C3	2.5085	1.3300		1.0831	1.0813	2.0838	2.6525	3.2210	3.2210
H4	2.7654	2.1075	1.0831		1.8466	3.0601	2.4562	3.5236	3.5236
H5	3.4936	2.1075	1.0813	1.8466		2.4199	3.7310	4.1309	4.1309
H6	2.2084	1.0855	2.0838	3.0601	2.4199		3.0985	2.5694	2.5694
H7	1.0895	2.1492	2.6525	2.4562	3.7310	3.0985		1.7682	1.7682
H8	1.0914	2.1469	3.2210	3.5236	4.1309	2.5694	1.7682		1.7557
H9	1.0914	2.1469	3.2210	3.5236	4.1309	2.5694	1.7682	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.713	C1	C2	H6	116.393
C2	C1	H7	111.180	C2	C1	H8	110.876
C2	C1	H9	110.876	C2	C3	H4	121.364
C2	C3	H5	121.516	C3	C2	H6	118.894
H4	C3	H5	117.120	H7	C1	H8	108.339
H7	C1	H9	108.339	H8	C1	H9	107.087

All results from a given calculation for CH₂CHCH₃ (Propene)

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

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,2pd)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)