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	hartrees
Energy at 0K	-117.562106
Energy at 298.15K
HF Energy	-117.085151
Nuclear repulsion energy	70.042228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3142	18.59
2	A'	3164	3065	12.82
3	A'	3148	3049	15.96
4	A'	3117	3019	16.09
5	A'	3029	2934	25.40
6	A'	1711	1657	11.08
7	A'	1488	1441	10.99
8	A'	1453	1407	0.58
9	A'	1400	1356	0.93
10	A'	1321	1279	0.19
11	A'	1191	1154	0.21
12	A'	939	910	2.95
13	A'	935	906	1.24
14	A'	420	407	0.89
15	A"	3093	2997	21.06
16	A"	1471	1425	5.24
17	A"	1061	1028	4.68
18	A"	1005	973	14.81
19	A"	935	905	37.99
20	A"	580	562	10.55
21	A"	200	194	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.151	-0.498	0.000
C2	0.000	0.483	0.000
C3	1.304	0.135	0.000
H4	1.615	-0.916	0.000
H5	2.096	0.891	0.000
H6	-0.264	1.549	0.000
H7	-0.786	-1.539	0.000
H8	-1.791	-0.353	0.889
H9	-1.791	-0.353	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5117	2.5354	2.7971	3.5313	2.2308	1.1033	1.1052	1.1052
C2	1.5117		1.3497	2.1363	2.1353	1.0988	2.1690	2.1671	2.1671
C3	2.5354	1.3497		1.0965	1.0945	2.1114	2.6782	3.2573	3.2573
H4	2.7971	2.1363	1.0965		1.8705	3.0996	2.4802	3.5647	3.5647
H5	3.5313	2.1353	1.0945	1.8705		2.4496	3.7697	4.1768	4.1768
H6	2.2308	1.0988	2.1114	3.0996	2.4496		3.1320	2.5964	2.5964
H7	1.1033	2.1690	2.6782	2.4802	3.7697	3.1320		1.7909	1.7909
H8	1.1052	2.1671	3.2573	3.5647	4.1768	2.5964	1.7909		1.7784
H9	1.1052	2.1671	3.2573	3.5647	4.1768	2.5964	1.7909	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.670	C1	C2	H6	116.529
C2	C1	H7	111.114	C2	C1	H8	110.856
C2	C1	H9	110.856	C2	C3	H4	121.354
C2	C3	H5	121.410	C3	C2	H6	118.801
H4	C3	H5	117.236	H7	C1	H8	108.370
H7	C1	H9	108.370	H8	C1	H9	107.137

All results from a given calculation for CH₂CHCH₃ (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)