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	hartrees
Energy at 0K	-117.120432
Energy at 298.15K
HF Energy	-117.120432
Nuclear repulsion energy	71.251101

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'	3357	3043	22.87	61.66	0.61	0.76
2	A'	3284	2977	7.46	159.01	0.18	0.31
3	A'	3272	2966	28.29	22.62	0.37	0.54
4	A'	3230	2927	19.44	74.29	0.71	0.83
5	A'	3155	2859	33.60	179.58	0.03	0.06
6	A'	1844	1672	17.00	41.50	0.11	0.20
7	A'	1610	1460	14.12	4.81	0.69	0.81
8	A'	1571	1424	0.68	18.07	0.51	0.67
9	A'	1529	1386	0.91	2.02	0.62	0.77
10	A'	1429	1296	0.03	27.62	0.29	0.45
11	A'	1285	1165	0.34	2.18	0.75	0.86
12	A'	1021	925	2.66	0.05	0.74	0.85
13	A'	974	883	2.18	10.22	0.10	0.18
14	A'	455	412	1.16	2.09	0.43	0.60
15	A"	3198	2898	31.40	84.60	0.75	0.86
16	A"	1597	1447	6.33	6.02	0.75	0.86
17	A"	1179	1068	5.09	2.53	0.75	0.86
18	A"	1116	1011	7.35	1.06	0.75	0.86
19	A"	1064	964	61.68	3.88	0.75	0.86
20	A"	642	582	12.69	3.48	0.75	0.86
21	A"	219	198	0.35	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.128	-0.516	0.000
C2	0.000	0.471	0.000
C3	1.279	0.164	0.000
H4	1.615	-0.857	0.000
H5	2.037	0.924	0.000
H6	-0.283	1.511	0.000
H7	-0.762	-1.535	0.000
H8	-1.758	-0.380	0.873
H9	-1.758	-0.380	-0.873

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4990	2.5012	2.7643	3.4776	2.1962	1.0823	1.0851	1.0851
C2	1.4990		1.3154	2.0914	2.0872	1.0775	2.1457	2.1393	2.1393
C3	2.5012	1.3154		1.0753	1.0737	2.0624	2.6553	3.2065	3.2065
H4	2.7643	2.0914	1.0753		1.8308	3.0351	2.4716	3.5170	3.5170
H5	3.4776	2.0872	1.0737	1.8308		2.3934	3.7258	4.1070	4.1070
H6	2.1962	1.0775	2.0624	3.0351	2.3934		3.0831	2.5519	2.5519
H7	1.0823	2.1457	2.6553	2.4716	3.7258	3.0831		1.7574	1.7574
H8	1.0851	2.1393	3.2065	3.5170	4.1070	2.5519	1.7574		1.7453
H9	1.0851	2.1393	3.2065	3.5170	4.1070	2.5519	1.7574	1.7453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.296	C1	C2	H6	115.981
C2	C1	H7	111.427	C2	C1	H8	110.738
C2	C1	H9	110.738	C2	C3	H4	121.722
C2	C3	H5	121.436	C3	C2	H6	118.723
H4	C3	H5	116.842	H7	C1	H8	108.358
H7	C1	H9	108.358	H8	C1	H9	107.075

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/Def2TZVPP

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	-0.106
2	C	-0.090
3	C	-0.166
4	H	0.052
5	H	0.069
6	H	0.065
7	H	0.058
8	H	0.059
9	H	0.059

	x	y	z	Total
	-0.394	-0.040	0.000	0.396
CHELPG
AIM
ESP

	x	y	z
x	7.292	-0.083	0.000
y	-0.083	4.913	0.000
z	0.000	0.000	4.141

<r²>	54.777
(<r²>)^1/2	7.401

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)