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	hartrees
Energy at 0K	-117.087335
Energy at 298.15K
HF Energy	-117.087335
Nuclear repulsion energy	70.875979

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'	3374	3077	21.92	60.61	0.62	0.77
2	A'	3298	3008	12.49	138.63	0.20	0.33
3	A'	3283	2994	21.42	40.99	0.17	0.30
4	A'	3242	2957	21.34	67.70	0.72	0.84
5	A'	3156	2879	35.11	195.19	0.02	0.05
6	A'	1842	1680	18.60	65.66	0.06	0.11
7	A'	1590	1450	14.63	2.51	0.62	0.77
8	A'	1556	1419	0.37	18.19	0.44	0.62
9	A'	1507	1374	1.02	1.85	0.39	0.56
10	A'	1418	1294	0.04	30.21	0.23	0.38
11	A'	1276	1164	0.31	1.44	0.67	0.80
12	A'	1008	920	2.86	0.04	0.70	0.82
13	A'	978	892	2.21	12.31	0.06	0.12
14	A'	452	412	1.20	2.40	0.35	0.52
15	A"	3210	2928	30.79	83.02	0.75	0.86
16	A"	1574	1436	6.54	4.21	0.75	0.86
17	A"	1165	1063	6.28	2.61	0.75	0.86
18	A"	1103	1006	6.89	0.84	0.75	0.86
19	A"	1060	967	62.43	5.10	0.75	0.86
20	A"	634	578	12.71	1.27	0.75	0.86
21	A"	217	198	0.42	0.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.512	0.000
C2	0.000	0.472	0.000
C3	1.287	0.158	0.000
H4	1.621	-0.871	0.000
H5	2.052	0.921	0.000
H6	-0.279	1.520	0.000
H7	-0.770	-1.538	0.000
H8	-1.768	-0.371	0.878
H9	-1.768	-0.371	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5025	2.5131	2.7794	3.4947	2.2051	1.0890	1.0919	1.0919
C2	1.5025		1.3249	2.1056	2.1006	1.0844	2.1532	2.1467	2.1467
C3	2.5131	1.3249		1.0824	1.0806	2.0758	2.6666	3.2226	3.2226
H4	2.7794	2.1056	1.0824		1.8438	3.0547	2.4827	3.5367	3.5367
H5	3.4947	2.1006	1.0806	1.8438		2.4072	3.7438	4.1273	4.1273
H6	2.2051	1.0844	2.0758	3.0547	2.4072		3.0976	2.5619	2.5619
H7	1.0890	2.1532	2.6666	2.4827	3.7438	3.0976		1.7692	1.7692
H8	1.0919	2.1467	3.2226	3.5367	4.1273	2.5619	1.7692		1.7568
H9	1.0919	2.1467	3.2226	3.5367	4.1273	2.5619	1.7692	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.339	C1	C2	H6	116.010
C2	C1	H7	111.375	C2	C1	H8	110.675
C2	C1	H9	110.675	C2	C3	H4	121.695
C2	C3	H5	121.349	C3	C2	H6	118.650
H4	C3	H5	116.957	H7	C1	H8	108.431
H7	C1	H9	108.431	H8	C1	H9	107.115

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/daug-cc-pVDZ

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	0.238
2	C	0.440
3	C	1.429
4	H	-0.540
5	H	-0.739
6	H	-0.582
7	H	-0.386
8	H	0.070
9	H	0.070

	x	y	z	Total
	-0.409	-0.050	0.000	0.412
CHELPG
AIM
ESP

	x	y	z
x	7.546	-0.020	0.000
y	-0.020	5.295	0.000
z	0.000	0.000	4.725

<r²>	55.274
(<r²>)^1/2	7.435

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)