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	hartrees
Energy at 0K	-117.543538
Energy at 298.15K
HF Energy	-117.080877
Nuclear repulsion energy	70.067463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3126	17.94
2	A'	3173	3044	11.60
3	A'	3160	3032	23.05
4	A'	3143	3015	8.63
5	A'	3051	2927	26.20
6	A'	1728	1658	7.61
7	A'	1493	1432	9.86
8	A'	1456	1397	0.52
9	A'	1410	1353	0.64
10	A'	1320	1267	0.37
11	A'	1194	1146	0.21
12	A'	944	906	4.45
13	A'	941	903	0.01
14	A'	421	404	0.77
15	A"	3121	2994	23.05
16	A"	1480	1419	5.26
17	A"	1068	1024	2.43
18	A"	1017	976	11.58
19	A"	927	889	31.72
20	A"	582	558	9.08
21	A"	199	191	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-1.149	-0.498	0.000
C2	0.000	0.482	0.000
C3	1.302	0.136	0.000
H4	1.614	-0.916	0.000
H5	2.095	0.894	0.000
H6	-0.266	1.550	0.000
H7	-0.784	-1.541	0.000
H8	-1.791	-0.355	0.890
H9	-1.791	-0.355	-0.890

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5101	2.5319	2.7944	3.5298	2.2303	1.1045	1.1064	1.1064
C2	1.5101		1.3475	2.1358	2.1351	1.1006	2.1691	2.1678	2.1678
C3	2.5319	1.3475		1.0982	1.0963	2.1114	2.6765	3.2559	3.2559
H4	2.7944	2.1358	1.0982		1.8731	3.1015	2.4776	3.5638	3.5638
H5	3.5298	2.1351	1.0963	1.8731		2.4506	3.7699	4.1774	4.1774
H6	2.2303	1.1006	2.1114	3.1015	2.4506		3.1336	2.5972	2.5972
H7	1.1045	2.1691	2.6765	2.4776	3.7699	3.1336		1.7920	1.7920
H8	1.1064	2.1678	3.2559	3.5638	4.1774	2.5972	1.7920		1.7792
H9	1.1064	2.1678	3.2559	3.5638	4.1774	2.5972	1.7920	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.657	C1	C2	H6	116.490
C2	C1	H7	111.174	C2	C1	H8	110.943
C2	C1	H9	110.943	C2	C3	H4	121.359
C2	C3	H5	121.442	C3	C2	H6	118.852
H4	C3	H5	117.199	H7	C1	H8	108.299
H7	C1	H9	108.299	H8	C1	H9	107.031

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)