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	hartrees
Energy at 0K	-117.827674
Energy at 298.15K
HF Energy	-117.827674
Nuclear repulsion energy	70.346306

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'	3178	3116	30.16	68.51	0.63	0.77
2	A'	3098	3037	5.55	144.87	0.12	0.21
3	A'	3087	3026	51.74	15.37	0.47	0.64
4	A'	3064	3004	7.75	98.19	0.68	0.81
5	A'	2973	2915	33.56	157.27	0.04	0.07
6	A'	1695	1662	10.15	10.90	0.09	0.17
7	A'	1496	1467	9.69	15.84	0.71	0.83
8	A'	1442	1414	0.97	29.54	0.53	0.69
9	A'	1405	1378	0.67	9.84	0.68	0.81
10	A'	1313	1287	0.31	18.21	0.47	0.64
11	A'	1180	1157	0.37	3.68	0.74	0.85
12	A'	939	920	4.43	0.43	0.51	0.68
13	A'	917	899	1.87	4.40	0.21	0.35
14	A'	422	413	0.95	1.27	0.42	0.59
15	A"	3025	2965	31.17	104.20	0.75	0.86
16	A"	1482	1453	5.84	17.62	0.75	0.86
17	A"	1055	1034	0.21	0.40	0.75	0.86
18	A"	1008	988	11.74	0.34	0.75	0.86
19	A"	893	876	38.12	0.29	0.75	0.86
20	A"	572	561	10.33	13.41	0.75	0.86
21	A"	205	201	0.53	2.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.143	-0.500	0.000
C2	0.000	0.477	0.000
C3	1.298	0.143	0.000
H4	1.619	-0.901	0.000
H5	2.086	0.899	0.000
H6	-0.274	1.538	0.000
H7	-0.784	-1.539	0.000
H8	-1.788	-0.359	0.884
H9	-1.788	-0.359	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5041	2.5249	2.7910	3.5191	2.2156	1.0993	1.1028	1.1028
C2	1.5041		1.3403	2.1262	2.1280	1.0957	2.1633	2.1625	2.1625
C3	2.5249	1.3403		1.0929	1.0912	2.1017	2.6769	3.2490	3.2490
H4	2.7910	2.1262	1.0929		1.8595	3.0877	2.4858	3.5606	3.5606
H5	3.5191	2.1280	1.0912	1.8595		2.4452	3.7653	4.1674	4.1674
H6	2.2156	1.0957	2.1017	3.0877	2.4452		3.1189	2.5828	2.5828
H7	1.0993	2.1633	2.6769	2.4858	3.7653	3.1189		1.7834	1.7834
H8	1.1028	2.1625	3.2490	3.5606	4.1674	2.5828	1.7834		1.7676
H9	1.1028	2.1625	3.2490	3.5606	4.1674	2.5828	1.7834	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.059	C1	C2	H6	116.024
C2	C1	H7	111.440	C2	C1	H8	111.172
C2	C1	H9	111.172	C2	C3	H4	121.474
C2	C3	H5	121.795	C3	C2	H6	118.916
H4	C3	H5	116.732	H7	C1	H8	108.162
H7	C1	H9	108.162	H8	C1	H9	106.535

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B97D3/6-31G*

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	-0.497
2	C	-0.048
3	C	-0.341
4	H	0.137
5	H	0.141
6	H	0.130
7	H	0.157
8	H	0.160
9	H	0.160

	x	y	z	Total
	-0.368	-0.021	0.000	0.368
CHELPG
AIM
ESP

	x	y	z
x	6.760	-0.023	0.000
y	-0.023	4.644	0.000
z	0.000	0.000	2.857

<r²>	55.378
(<r²>)^1/2	7.442

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)