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	hartrees
Energy at 0K	-117.767240
Energy at 298.15K
HF Energy	-117.628078
Nuclear repulsion energy	70.725293

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'	3281	3281	20.11	61.03	0.64	0.78
2	A'	3194	3194	7.21	144.63	0.13	0.23
3	A'	3185	3185	29.22	13.42	0.50	0.67
4	A'	3161	3161	10.13	79.95	0.73	0.84
5	A'	3070	3070	24.19	139.40	0.03	0.05
6	A'	1739	1739	8.24	8.49	0.08	0.15
7	A'	1532	1532	9.43	14.60	0.72	0.84
8	A'	1483	1483	0.80	23.97	0.55	0.71
9	A'	1440	1440	0.84	6.66	0.73	0.84
10	A'	1344	1344	0.31	17.63	0.46	0.63
11	A'	1211	1211	0.25	3.45	0.75	0.86
12	A'	961	961	3.76	0.37	0.51	0.67
13	A'	943	943	1.55	5.53	0.21	0.35
14	A'	428	428	0.89	1.19	0.41	0.58
15	A"	3131	3131	24.62	90.91	0.75	0.86
16	A"	1518	1518	5.50	16.41	0.75	0.86
17	A"	1088	1088	1.05	0.39	0.75	0.86
18	A"	1041	1041	11.08	0.36	0.75	0.86
19	A"	938	938	36.40	0.29	0.75	0.86
20	A"	592	592	9.21	12.90	0.75	0.86
21	A"	207	207	0.42	2.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.499	0.000
C2	0.000	0.477	0.000
C3	1.292	0.142	0.000
H4	1.607	-0.895	0.000
H5	2.073	0.892	0.000
H6	-0.269	1.531	0.000
H7	-0.777	-1.528	0.000
H8	-1.776	-0.361	0.878
H9	-1.776	-0.361	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4997	2.5135	2.7742	3.4999	2.2078	1.0913	1.0938	1.0938
C2	1.4997		1.3344	2.1134	2.1142	1.0873	2.1508	2.1512	2.1512
C3	2.5135	1.3344		1.0845	1.0827	2.0891	2.6591	3.2303	3.2303
H4	2.7742	2.1134	1.0845		1.8468	3.0669	2.4667	3.5358	3.5358
H5	3.4999	2.1142	1.0827	1.8468		2.4280	3.7390	4.1419	4.1419
H6	2.2078	1.0873	2.0891	3.0669	2.4280		3.1008	2.5727	2.5727
H7	1.0913	2.1508	2.6591	2.4667	3.7390	3.1008		1.7698	1.7698
H8	1.0938	2.1512	3.2303	3.5358	4.1419	2.5727	1.7698		1.7562
H9	1.0938	2.1512	3.2303	3.5358	4.1419	2.5727	1.7698	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.865	C1	C2	H6	116.258
C2	C1	H7	111.247	C2	C1	H8	111.120
C2	C1	H9	111.120	C2	C3	H4	121.438
C2	C3	H5	121.666	C3	C2	H6	118.876
H4	C3	H5	116.895	H7	C1	H8	108.189
H7	C1	H9	108.189	H8	C1	H9	106.800

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.355
2	C	-0.039
3	C	-0.244
4	H	0.095
5	H	0.100
6	H	0.093
7	H	0.112
8	H	0.118
9	H	0.118

	x	y	z	Total
	-0.330	-0.017	0.000	0.331
CHELPG
AIM
ESP

	x	y	z
x	6.517	-0.076	-0.002
y	-0.076	4.530	0.000
z	-0.002	0.000	2.842

<r²>	55.043
(<r²>)^1/2	7.419

All results from a given calculation for CH2CHCH3 (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)