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	hartrees
Energy at 0K	-117.093538
Energy at 298.15K
HF Energy	-117.093538
Nuclear repulsion energy	71.115139

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'	3370	3048	35.46	67.08	0.62	0.77
2	A'	3301	2985	14.03	149.09	0.22	0.36
3	A'	3287	2972	36.79	31.79	0.30	0.46
4	A'	3247	2936	24.48	81.49	0.74	0.85
5	A'	3173	2870	40.79	152.78	0.03	0.07
6	A'	1859	1682	13.06	27.73	0.15	0.26
7	A'	1628	1472	13.22	10.16	0.69	0.82
8	A'	1581	1430	1.06	19.07	0.61	0.76
9	A'	1540	1393	0.99	3.92	0.64	0.78
10	A'	1434	1297	0.09	25.31	0.36	0.53
11	A'	1291	1168	0.41	3.03	0.75	0.86
12	A'	1026	928	2.43	0.12	0.74	0.85
13	A'	978	885	1.81	8.86	0.17	0.29
14	A'	455	411	0.96	1.89	0.45	0.62
15	A"	3217	2910	45.46	99.82	0.75	0.86
16	A"	1615	1460	7.26	11.32	0.75	0.86
17	A"	1180	1067	4.82	1.85	0.75	0.86
18	A"	1120	1013	9.97	1.18	0.75	0.86
19	A"	1054	953	59.44	3.11	0.75	0.86
20	A"	638	577	13.17	8.64	0.75	0.86
21	A"	210	190	0.24	2.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.130	-0.517	0.000
C2	0.000	0.472	0.000
C3	1.281	0.165	0.000
H4	1.622	-0.857	0.000
H5	2.043	0.926	0.000
H6	-0.284	1.514	0.000
H7	-0.766	-1.538	0.000
H8	-1.762	-0.383	0.873
H9	-1.762	-0.383	-0.873

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5018	2.5061	2.7731	3.4854	2.1999	1.0838	1.0864	1.0864
C2	1.5018		1.3177	2.0972	2.0926	1.0796	2.1512	2.1446	2.1446
C3	2.5061	1.3177		1.0775	1.0760	2.0662	2.6634	3.2136	3.2136
H4	2.7731	2.0972	1.0775		1.8314	3.0421	2.4835	3.5272	3.5272
H5	3.4854	2.0926	1.0760	1.8314		2.4002	3.7362	4.1175	4.1175
H6	2.1999	1.0796	2.0662	3.0421	2.4002		3.0896	2.5584	2.5584
H7	1.0838	2.1512	2.6634	2.4835	3.7362	3.0896		1.7574	1.7574
H8	1.0864	2.1446	3.2136	3.5272	4.1175	2.5584	1.7574		1.7464
H9	1.0864	2.1446	3.2136	3.5272	4.1175	2.5584	1.7574	1.7464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.328	C1	C2	H6	115.945
C2	C1	H7	111.588	C2	C1	H8	110.898
C2	C1	H9	110.898	C2	C3	H4	121.907
C2	C3	H5	121.578	C3	C2	H6	118.727
H4	C3	H5	116.514	H7	C1	H8	108.149
H7	C1	H9	108.149	H8	C1	H9	106.985

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/6-311G*

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	-0.631
2	C	-0.189
3	C	-0.459
4	H	0.211
5	H	0.218
6	H	0.204
7	H	0.214
8	H	0.216
9	H	0.216

	x	y	z	Total
	-0.335	-0.017	0.000	0.336
CHELPG
AIM
ESP	-0.328	-0.055	0.000	0.333

	x	y	z
x	6.882	-0.157	0.000
y	-0.157	4.498	0.000
z	0.000	0.000	3.218

<r²>	54.949
(<r²>)^1/2	7.413

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)