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	hartrees
Energy at 0K	-117.540138
Energy at 298.15K
HF Energy	-117.081079
Nuclear repulsion energy	70.126403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3126	17.05
2	A'	3182	3044	11.44
3	A'	3169	3032	22.99
4	A'	3154	3017	7.03
5	A'	3060	2927	24.55
6	A'	1743	1668	6.21
7	A'	1496	1431	9.94
8	A'	1460	1397	0.49
9	A'	1413	1352	0.55
10	A'	1325	1268	0.50
11	A'	1197	1145	0.19
12	A'	947	906	4.36
13	A'	944	903	0.12
14	A'	422	404	0.76
15	A"	3132	2996	21.81
16	A"	1482	1418	5.43
17	A"	1071	1025	2.43
18	A"	1021	977	11.38
19	A"	937	897	32.19
20	A"	584	559	9.38
21	A"	200	191	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.147	-0.500	0.000
C2	0.000	0.482	0.000
C3	1.300	0.139	0.000
H4	1.614	-0.913	0.000
H5	2.092	0.897	0.000
H6	-0.268	1.549	0.000
H7	-0.780	-1.541	0.000
H8	-1.789	-0.358	0.889
H9	-1.789	-0.358	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5097	2.5292	2.7916	3.5270	2.2295	1.1040	1.1060	1.1060
C2	1.5097		1.3448	2.1333	2.1325	1.1002	2.1684	2.1674	2.1674
C3	2.5292	1.3448		1.0977	1.0959	2.1089	2.6742	3.2531	3.2531
H4	2.7916	2.1333	1.0977		1.8721	3.0989	2.4752	3.5608	3.5608
H5	3.5270	2.1325	1.0959	1.8721		2.4479	3.7673	4.1745	4.1745
H6	2.2295	1.1002	2.1089	3.0989	2.4479		3.1325	2.5967	2.5967
H7	1.1040	2.1684	2.6742	2.4752	3.7673	3.1325		1.7912	1.7912
H8	1.1060	2.1674	3.2531	3.5608	4.1745	2.5967	1.7912		1.7785
H9	1.1060	2.1674	3.2531	3.5608	4.1745	2.5967	1.7912	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.655	C1	C2	H6	116.479
C2	C1	H7	111.169	C2	C1	H8	110.966
C2	C1	H9	110.966	C2	C3	H4	121.377
C2	C3	H5	121.447	C3	C2	H6	118.866
H4	C3	H5	117.176	H7	C1	H8	108.282
H7	C1	H9	108.282	H8	C1	H9	107.026

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)