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	hartrees
Energy at 0K	-117.771725
Energy at 298.15K
HF Energy	-117.628095
Nuclear repulsion energy	70.746934

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'	3282	3282	20.03	60.92	0.64	0.78
2	A'	3195	3195	7.13	144.33	0.13	0.23
3	A'	3186	3186	29.38	13.20	0.51	0.68
4	A'	3162	3162	9.90	80.17	0.73	0.84
5	A'	3071	3071	24.11	139.26	0.03	0.05
6	A'	1740	1740	8.27	8.50	0.08	0.15
7	A'	1533	1533	9.49	14.53	0.72	0.84
8	A'	1483	1483	0.80	24.02	0.55	0.71
9	A'	1441	1441	0.85	6.66	0.73	0.84
10	A'	1345	1345	0.30	17.60	0.46	0.63
11	A'	1212	1212	0.26	3.44	0.75	0.86
12	A'	961	961	3.77	0.36	0.51	0.68
13	A'	943	943	1.57	5.52	0.21	0.35
14	A'	428	428	0.89	1.19	0.41	0.58
15	A"	3133	3133	24.49	90.78	0.75	0.86
16	A"	1518	1518	5.54	16.39	0.75	0.86
17	A"	1089	1089	1.04	0.39	0.75	0.86
18	A"	1042	1042	11.03	0.36	0.75	0.86
19	A"	939	939	36.46	0.30	0.75	0.86
20	A"	592	592	9.23	12.87	0.75	0.86
21	A"	207	207	0.42	2.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.499	0.000
C2	0.000	0.477	0.000
C3	1.291	0.142	0.000
H4	1.607	-0.895	0.000
H5	2.072	0.891	0.000
H6	-0.269	1.530	0.000
H7	-0.777	-1.528	0.000
H8	-1.775	-0.361	0.878
H9	-1.775	-0.361	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4992	2.5127	2.7735	3.4988	2.2071	1.0909	1.0934	1.0934
C2	1.4992		1.3340	2.1128	2.1136	1.0870	2.1502	2.1505	2.1505
C3	2.5127	1.3340		1.0842	1.0824	2.0884	2.6585	3.2294	3.2294
H4	2.7735	2.1128	1.0842		1.8462	3.0660	2.4663	3.5349	3.5349
H5	3.4988	2.1136	1.0824	1.8462		2.4273	3.7381	4.1407	4.1407
H6	2.2071	1.0870	2.0884	3.0660	2.4273		3.0999	2.5718	2.5718
H7	1.0909	2.1502	2.6585	2.4663	3.7381	3.0999		1.7693	1.7693
H8	1.0934	2.1505	3.2294	3.5349	4.1407	2.5718	1.7693		1.7556
H9	1.0934	2.1505	3.2294	3.5349	4.1407	2.5718	1.7693	1.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.872	C1	C2	H6	116.256
C2	C1	H7	111.254	C2	C1	H8	111.121
C2	C1	H9	111.121	C2	C3	H4	121.441
C2	C3	H5	121.670	C3	C2	H6	118.872
H4	C3	H5	116.889	H7	C1	H8	108.187
H7	C1	H9	108.187	H8	C1	H9	106.797

All results from a given calculation for CH₂CHCH₃ (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)