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	hartrees
Energy at 0K	-117.487684
Energy at 298.15K
HF Energy	-117.081979
Nuclear repulsion energy	70.471735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3067	16.91
2	A'	3244	2990	10.78
3	A'	3229	2976	22.33
4	A'	3211	2960	8.45
5	A'	3117	2874	26.58
6	A'	1789	1649	9.18
7	A'	1526	1406	11.40
8	A'	1491	1374	0.44
9	A'	1444	1331	0.66
10	A'	1355	1249	0.31
11	A'	1224	1128	0.28
12	A'	966	891	4.38
13	A'	963	888	0.72
14	A'	432	398	0.88
15	A"	3187	2938	22.92
16	A"	1512	1394	5.95
17	A"	1101	1015	3.38
18	A"	1055	973	10.00
19	A"	977	901	36.65
20	A"	604	557	9.96
21	A"	208	192	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.141	-0.502	0.000
C2	0.000	0.478	0.000
C3	1.294	0.144	0.000
H4	1.611	-0.901	0.000
H5	2.077	0.902	0.000
H6	-0.270	1.539	0.000
H7	-0.775	-1.538	0.000
H8	-1.780	-0.361	0.885
H9	-1.780	-0.361	-0.885

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5043	2.5188	2.7810	3.5109	2.2190	1.0982	1.1003	1.1003
C2	1.5043		1.3364	2.1213	2.1199	1.0944	2.1599	2.1576	2.1576
C3	2.5188	1.3364		1.0920	1.0902	2.0958	2.6659	3.2380	3.2380
H4	2.7810	2.1213	1.0920		1.8623	3.0812	2.4700	3.5461	3.5461
H5	3.5109	2.1199	1.0902	1.8623		2.4321	3.7532	4.1538	4.1538
H6	2.2190	1.0944	2.0958	3.0812	2.4321		3.1177	2.5830	2.5830
H7	1.0982	2.1599	2.6659	2.4700	3.7532	3.1177		1.7822	1.7822
H8	1.1003	2.1576	3.2380	3.5461	4.1538	2.5830	1.7822		1.7691
H9	1.1003	2.1576	3.2380	3.5461	4.1538	2.5830	1.7822	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.819	C1	C2	H6	116.387
C2	C1	H7	111.225	C2	C1	H8	110.911
C2	C1	H9	110.911	C2	C3	H4	121.413
C2	C3	H5	121.426	C3	C2	H6	118.794
H4	C3	H5	117.161	H7	C1	H8	108.317
H7	C1	H9	108.317	H8	C1	H9	107.009

All results from a given calculation for CH₂CHCH₃ (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)