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	hartrees
Energy at 0K	-117.593922
Energy at 298.15K	-117.599627
HF Energy	-117.115255
Nuclear repulsion energy	71.188911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3317	13.86
2	A'	3238	3238	8.79
3	A'	3224	3224	16.60
4	A'	3200	3200	10.80
5	A'	3114	3114	21.49
6	A'	1783	1783	13.70
7	A'	1552	1552	14.13
8	A'	1509	1509	1.00
9	A'	1465	1465	1.26
10	A'	1374	1374	0.08
11	A'	1237	1237	0.20
12	A'	979	979	3.16
13	A'	961	961	2.09
14	A'	436	436	0.98
15	A"	3174	3174	17.25
16	A"	1540	1540	6.52
17	A"	1119	1119	4.32
18	A"	1069	1069	10.33
19	A"	999	999	47.78
20	A"	613	613	11.81
21	A"	212	212	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.130	-0.504	0.000
C2	0.000	0.475	0.000
C3	1.281	0.149	0.000
H4	1.599	-0.880	0.000
H5	2.052	0.900	0.000
H6	-0.272	1.519	0.000
H7	-0.766	-1.525	0.000
H8	-1.761	-0.366	0.873
H9	-1.761	-0.366	-0.873

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4951	2.4987	2.7555	3.4781	2.1982	1.0837	1.0859	1.0859
C2	1.4951		1.3221	2.0961	2.0955	1.0797	2.1407	2.1375	2.1375
C3	2.4987	1.3221		1.0774	1.0757	2.0713	2.6443	3.2066	3.2066
H4	2.7555	2.0961	1.0774		1.8366	3.0431	2.4513	3.5096	3.5096
H5	3.4781	2.0955	1.0757	1.8366		2.4050	3.7170	4.1110	4.1110
H6	2.1982	1.0797	2.0713	3.0431	2.4050		3.0839	2.5562	2.5562
H7	1.0837	2.1407	2.6443	2.4513	3.7170	3.0839		1.7594	1.7594
H8	1.0859	2.1375	3.2066	3.5096	4.1110	2.5562	1.7594		1.7467
H9	1.0859	2.1375	3.2066	3.5096	4.1110	2.5562	1.7594	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.867	C1	C2	H6	116.306
C2	C1	H7	111.223	C2	C1	H8	110.827
C2	C1	H9	110.827	C2	C3	H4	121.412
C2	C3	H5	121.504	C3	C2	H6	118.827
H4	C3	H5	117.084	H7	C1	H8	108.369
H7	C1	H9	108.369	H8	C1	H9	107.083

All results from a given calculation for CH₂CHCH₃ (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)