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	hartrees
Energy at 0K	-117.755069
Energy at 298.15K
HF Energy	-117.124657
Nuclear repulsion energy	71.181438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3292	3148	10.06	55.53	0.62	0.76
2	A'	3201	3062	11.13	124.43	0.10	0.18
3	A'	3189	3050	12.77	59.17	0.12	0.22
4	A'	3177	3038	4.14	76.82	0.72	0.84
5	A'	3079	2944	17.30	197.27	0.01	0.03
6	A'	1714	1639	11.24	21.52	0.02	0.03
7	A'	1513	1447	15.45	4.79	0.52	0.69
8	A'	1463	1399	1.15	13.55	0.43	0.60
9	A'	1415	1353	2.47	1.20	0.69	0.82
10	A'	1330	1272	0.07	15.69	0.25	0.40
11	A'	1202	1149	0.13	0.96	0.50	0.67
12	A'	950	909	5.95	4.16	0.06	0.11
13	A'	948	906	0.13	3.12	0.06	0.11
14	A'	429	410	0.91	1.69	0.32	0.48
15	A"	3155	3017	10.59	70.86	0.75	0.86
16	A"	1501	1436	7.14	3.79	0.75	0.86
17	A"	1079	1032	3.29	0.50	0.75	0.86
18	A"	1042	996	12.50	0.45	0.75	0.86
19	A"	956	914	41.54	1.90	0.75	0.86
20	A"	597	571	12.10	0.85	0.75	0.86
21	A"	212	203	0.50	0.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.132	-0.489	0.000
C2	0.000	0.477	0.000
C3	1.283	0.131	0.000
H4	1.578	-0.907	0.000
H5	2.064	0.873	0.000
H6	-0.254	1.529	0.000
H7	-0.770	-1.512	0.000
H8	-1.763	-0.348	0.874
H9	-1.763	-0.348	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4880	2.4930	2.7423	3.4742	2.2003	1.0853	1.0871	1.0871
C2	1.4880		1.3287	2.0993	2.1020	1.0819	2.1328	2.1335	2.1335
C3	2.4930	1.3287		1.0794	1.0774	2.0774	2.6293	3.2047	3.2047
H4	2.7423	2.0993	1.0794		1.8449	3.0481	2.4248	3.4987	3.4987
H5	3.4742	2.1020	1.0774	1.8449		2.4096	3.7040	4.1112	4.1112
H6	2.2003	1.0819	2.0774	3.0481	2.4096		3.0841	2.5615	2.5615
H7	1.0853	2.1328	2.6293	2.4248	3.7040	3.0841		1.7622	1.7622
H8	1.0871	2.1335	3.2047	3.4987	4.1112	2.5615	1.7622		1.7475
H9	1.0871	2.1335	3.2047	3.4987	4.1112	2.5615	1.7622	1.7475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.427	C1	C2	H6	116.897
C2	C1	H7	110.992	C2	C1	H8	110.937
C2	C1	H9	110.937	C2	C3	H4	120.982
C2	C3	H5	121.415	C3	C2	H6	118.675
H4	C3	H5	117.602	H7	C1	H8	108.425
H7	C1	H9	108.425	H8	C1	H9	106.986

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: MP2=FULL/aug-cc-pVQZ

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: MP2=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)