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	hartrees
Energy at 0K	-117.508072
Energy at 298.15K
HF Energy	-117.070438
Nuclear repulsion energy	70.546647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3095	21.14
2	A'	3180	3021	5.09
3	A'	3169	3010	31.44
4	A'	3145	2987	10.63
5	A'	3061	2908	22.63
6	A'	1753	1665	5.95
7	A'	1548	1470	9.69
8	A'	1496	1421	1.45
9	A'	1460	1387	1.33
10	A'	1354	1286	0.28
11	A'	1224	1163	0.25
12	A'	973	924	3.53
13	A'	952	905	0.87
14	A'	432	411	0.73
15	A"	3123	2966	24.83
16	A"	1533	1456	6.12
17	A"	1101	1046	1.06
18	A"	1028	977	14.06
19	A"	932	885	38.62
20	A"	591	562	9.67
21	A"	195	185	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	-1.141	-0.498	0.000
C2	0.000	0.480	0.000
C3	1.293	0.140	0.000
H4	1.610	-0.902	0.000
H5	2.082	0.888	0.000
H6	-0.270	1.537	0.000
H7	-0.775	-1.531	0.000
H8	-1.779	-0.360	0.883
H9	-1.779	-0.360	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5025	2.5163	2.7806	3.5082	2.2137	1.0960	1.0980	1.0980
C2	1.5025		1.3370	2.1217	2.1214	1.0918	2.1546	2.1562	2.1562
C3	2.5163	1.3370		1.0891	1.0874	2.0970	2.6584	3.2352	3.2352
H4	2.7806	2.1217	1.0891		1.8518	3.0801	2.4663	3.5437	3.5437
H5	3.5082	2.1214	1.0874	1.8518		2.4396	3.7433	4.1523	4.1523
H6	2.2137	1.0918	2.0970	3.0801	2.4396		3.1095	2.5800	2.5800
H7	1.0960	2.1546	2.6584	2.4663	3.7433	3.1095		1.7772	1.7772
H8	1.0980	2.1562	3.2352	3.5437	4.1523	2.5800	1.7772		1.7660
H9	1.0980	2.1562	3.2352	3.5437	4.1523	2.5800	1.7772	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.694	C1	C2	H6	116.253
C2	C1	H7	111.062	C2	C1	H8	111.072
C2	C1	H9	111.072	C2	C3	H4	121.640
C2	C3	H5	121.754	C3	C2	H6	119.053
H4	C3	H5	116.606	H7	C1	H8	108.202
H7	C1	H9	108.202	H8	C1	H9	107.075

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: CCSD=FULL/6-31G*

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: CCSD=FULL/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)