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	hartrees
Energy at 0K	-117.778144
Energy at 298.15K
HF Energy	-117.633220
Nuclear repulsion energy	70.657547

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'	3276	3116	18.76	65.55	0.64	0.78
2	A'	3189	3033	8.03	163.25	0.16	0.28
3	A'	3181	3025	27.37	18.07	0.41	0.58
4	A'	3153	2999	11.24	88.41	0.72	0.84
5	A'	3065	2915	26.17	160.95	0.03	0.05
6	A'	1720	1636	13.80	28.27	0.04	0.08
7	A'	1522	1447	15.11	7.87	0.63	0.77
8	A'	1474	1402	1.36	19.71	0.53	0.69
9	A'	1434	1363	1.47	5.31	0.71	0.83
10	A'	1339	1273	0.05	19.99	0.31	0.47
11	A'	1207	1148	0.36	2.02	0.73	0.84
12	A'	959	912	3.34	0.23	0.34	0.51
13	A'	938	892	2.25	7.19	0.10	0.19
14	A'	427	406	0.80	1.82	0.45	0.62
15	A"	3126	2973	19.23	86.02	0.75	0.86
16	A"	1505	1432	7.91	8.36	0.75	0.86
17	A"	1082	1029	4.15	0.39	0.75	0.86
18	A"	1028	978	16.91	0.91	0.75	0.86
19	A"	934	888	52.79	3.75	0.75	0.86
20	A"	589	560	13.93	3.10	0.75	0.86
21	A"	202	192	0.63	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.141	-0.497	0.000
C2	0.000	0.477	0.000
C3	1.294	0.139	0.000
H4	1.608	-0.899	0.000
H5	2.075	0.890	0.000
H6	-0.265	1.532	0.000
H7	-0.782	-1.527	0.000
H8	-1.777	-0.356	0.879
H9	-1.777	-0.356	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5003	2.5175	2.7788	3.5028	2.2094	1.0915	1.0937	1.0937
C2	1.5003		1.3377	2.1165	2.1160	1.0875	2.1515	2.1503	2.1503
C3	2.5175	1.3377		1.0848	1.0829	2.0907	2.6627	3.2330	3.2330
H4	2.7788	2.1165	1.0848		1.8486	3.0689	2.4714	3.5395	3.5395
H5	3.5028	2.1160	1.0829	1.8486		2.4272	3.7425	4.1430	4.1430
H6	2.2094	1.0875	2.0907	3.0689	2.4272		3.1023	2.5728	2.5728
H7	1.0915	2.1515	2.6627	2.4714	3.7425	3.1023		1.7707	1.7707
H8	1.0937	2.1503	3.2330	3.5395	4.1430	2.5728	1.7707		1.7574
H9	1.0937	2.1503	3.2330	3.5395	4.1430	2.5728	1.7707	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.917	C1	C2	H6	116.343
C2	C1	H7	111.245	C2	C1	H8	111.008
C2	C1	H9	111.008	C2	C3	H4	121.425
C2	C3	H5	121.537	C3	C2	H6	118.740
H4	C3	H5	117.038	H7	C1	H8	108.254
H7	C1	H9	108.254	H8	C1	H9	106.909

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)