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	hartrees
Energy at 0K	-117.334124
Energy at 298.15K	-117.339658
HF Energy	-117.035220
Nuclear repulsion energy	69.309475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3016	42.52
2	A'	3114	2937	19.48
3	A'	3093	2917	32.10
4	A'	3067	2893	23.28
5	A'	2972	2803	32.06
6	A'	1680	1584	5.56
7	A'	1521	1435	13.37
8	A'	1472	1388	2.61
9	A'	1448	1366	5.31
10	A'	1328	1252	0.05
11	A'	1202	1134	1.18
12	A'	957	903	3.80
13	A'	914	862	1.15
14	A'	418	394	0.47
15	A"	3047	2873	40.62
16	A"	1501	1416	9.05
17	A"	1088	1026	1.04
18	A"	993	937	27.23
19	A"	876	826	50.76
20	A"	570	538	13.96
21	A"	184	173	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.168	-0.508	0.000
C2	0.000	0.489	0.000
C3	1.322	0.142	0.000
H4	1.642	-0.909	0.000
H5	2.117	0.898	0.000
H6	-0.272	1.557	0.000
H7	-0.795	-1.552	0.000
H8	-1.808	-0.367	0.895
H9	-1.808	-0.367	-0.895

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5357	2.5728	2.8382	3.5731	2.2512	1.1084	1.1100	1.1100
C2	1.5357		1.3666	2.1569	2.1561	1.1020	2.1908	2.1923	2.1923
C3	2.5728	1.3666		1.0988	1.0975	2.1316	2.7111	3.2953	3.2953
H4	2.8382	2.1569	1.0988		1.8687	3.1222	2.5205	3.6058	3.6058
H5	3.5731	2.1561	1.0975	1.8687		2.4785	3.8058	4.2205	4.2205
H6	2.2512	1.1020	2.1316	3.1222	2.4785		3.1530	2.6202	2.6202
H7	1.1084	2.1908	2.7111	2.5205	3.8058	3.1530		1.7978	1.7978
H8	1.1100	2.1923	3.2953	3.6058	4.2205	2.6202	1.7978		1.7905
H9	1.1100	2.1923	3.2953	3.6058	4.2205	2.6202	1.7978	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.761	C1	C2	H6	116.208
C2	C1	H7	110.865	C2	C1	H8	110.886
C2	C1	H9	110.886	C2	C3	H4	121.684
C2	C3	H5	121.711	C3	C2	H6	119.031
H4	C3	H5	116.605	H7	C1	H8	108.278
H7	C1	H9	108.278	H8	C1	H9	107.524

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCD/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)