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	hartrees
Energy at 0K	-117.658889
Energy at 298.15K
HF Energy	-117.119952
Nuclear repulsion energy	70.874558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3260	14.62
2	A'	3182	3182	9.69
3	A'	3168	3168	15.44
4	A'	3143	3143	11.04
5	A'	3058	3058	20.60
6	A'	1742	1742	9.44
7	A'	1518	1518	12.85
8	A'	1477	1477	0.82
9	A'	1430	1430	1.49
10	A'	1343	1343	0.19
11	A'	1208	1208	0.17
12	A'	956	956	2.63
13	A'	943	943	2.11
14	A'	426	426	0.86
15	A"	3119	3119	17.22
16	A"	1504	1504	6.22
17	A"	1086	1086	3.90
18	A"	1035	1035	13.34
19	A"	956	956	41.71
20	A"	596	596	11.34
21	A"	202	202	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.501	0.000
C2	0.000	0.478	0.000
C3	1.287	0.143	0.000
H4	1.598	-0.893	0.000
H5	2.066	0.893	0.000
H6	-0.267	1.530	0.000
H7	-0.768	-1.526	0.000
H8	-1.769	-0.363	0.877
H9	-1.769	-0.363	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4997	2.5071	2.7621	3.4915	2.2085	1.0892	1.0912	1.0912
C2	1.4997		1.3302	2.1065	2.1067	1.0845	2.1471	2.1468	2.1468
C3	2.5071	1.3302		1.0824	1.0806	2.0829	2.6482	3.2202	3.2202
H4	2.7621	2.1065	1.0824		1.8465	3.0581	2.4499	3.5205	3.5205
H5	3.4915	2.1067	1.0806	1.8465		2.4181	3.7261	4.1297	4.1297
H6	2.2085	1.0845	2.0829	3.0581	2.4181		3.0968	2.5707	2.5707
H7	1.0892	2.1471	2.6482	2.4499	3.7261	3.0968		1.7679	1.7679
H8	1.0912	2.1468	3.2202	3.5205	4.1297	2.5707	1.7679		1.7549
H9	1.0912	2.1468	3.2202	3.5205	4.1297	2.5707	1.7679	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.623	C1	C2	H6	116.512
C2	C1	H7	111.068	C2	C1	H8	110.930
C2	C1	H9	110.930	C2	C3	H4	121.303
C2	C3	H5	121.470	C3	C2	H6	118.865
H4	C3	H5	117.227	H7	C1	H8	108.357
H7	C1	H9	108.357	H8	C1	H9	107.058

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)