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	hartrees
Energy at 0K	-117.111547
Energy at 298.15K
HF Energy	-117.111547
Nuclear repulsion energy	70.680161

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'	3255	3126	16.22	55.84	0.61	0.76
2	A'	3174	3049	8.00	110.76	0.13	0.23
3	A'	3165	3040	16.93	24.04	0.26	0.41
4	A'	3140	3016	5.41	80.18	0.71	0.83
5	A'	3052	2931	16.69	129.95	0.03	0.06
6	A'	1739	1670	7.85	9.54	0.07	0.13
7	A'	1555	1494	17.31	19.40	0.72	0.84
8	A'	1497	1438	0.35	23.98	0.57	0.73
9	A'	1459	1401	9.49	12.79	0.61	0.76
10	A'	1368	1314	0.04	16.37	0.50	0.66
11	A'	1226	1177	1.77	3.68	0.75	0.85
12	A'	991	951	6.44	0.32	0.61	0.76
13	A'	935	898	2.54	4.19	0.20	0.33
14	A'	441	424	0.97	1.33	0.42	0.59
15	A"	3109	2986	16.55	90.81	0.75	0.86
16	A"	1545	1484	11.41	20.37	0.75	0.86
17	A"	1109	1065	0.70	0.96	0.75	0.86
18	A"	1050	1009	14.81	0.61	0.75	0.86
19	A"	974	936	62.90	0.67	0.75	0.86
20	A"	601	577	18.18	14.61	0.75	0.86
21	A"	201	193	0.75	2.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.504	0.000
C2	0.000	0.481	0.000
C3	1.288	0.146	0.000
H4	1.603	-0.895	0.000
H5	2.074	0.895	0.000
H6	-0.281	1.534	0.000
H7	-0.762	-1.534	0.000
H8	-1.773	-0.366	0.884
H9	-1.773	-0.366	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5034	2.5093	2.7663	3.5012	2.2103	1.0954	1.0984	1.0984
C2	1.5034		1.3306	2.1123	2.1146	1.0899	2.1539	2.1544	2.1544
C3	2.5093	1.3306		1.0875	1.0858	2.0944	2.6501	3.2266	3.2266
H4	2.7663	2.1123	1.0875		1.8510	3.0736	2.4495	3.5293	3.5293
H5	3.5012	2.1146	1.0858	1.8510		2.4394	3.7337	4.1433	4.1433
H6	2.2103	1.0899	2.0944	3.0736	2.4394		3.1053	2.5725	2.5725
H7	1.0954	2.1539	2.6501	2.4495	3.7337	3.1053		1.7798	1.7798
H8	1.0984	2.1544	3.2266	3.5293	4.1433	2.5725	1.7798		1.7682
H9	1.0984	2.1544	3.2266	3.5293	4.1433	2.5725	1.7798	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.490	C1	C2	H6	116.012
C2	C1	H7	110.977	C2	C1	H8	110.832
C2	C1	H9	110.832	C2	C3	H4	121.416
C2	C3	H5	121.786	C3	C2	H6	119.498
H4	C3	H5	116.798	H7	C1	H8	108.437
H7	C1	H9	108.437	H8	C1	H9	107.198

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBE1PBE/3-21G

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	-0.679
2	C	-0.205
3	C	-0.425
4	H	0.204
5	H	0.209
6	H	0.214
7	H	0.223
8	H	0.229
9	H	0.229

	x	y	z	Total
	-0.348	-0.033	0.000	0.349
CHELPG
AIM
ESP

	x	y	z
x	6.282	-0.085	0.000
y	-0.085	4.243	0.000
z	0.000	0.000	2.435

<r²>	54.951
(<r²>)^1/2	7.413

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)