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	hartrees
Energy at 0K	-117.113383
Energy at 298.15K
HF Energy	-117.113383
Nuclear repulsion energy	71.200853

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'	3363	3055	23.77	62.61	0.62	0.77
2	A'	3289	2988	8.99	157.36	0.20	0.34
3	A'	3278	2978	27.22	25.81	0.34	0.51
4	A'	3236	2941	20.50	79.57	0.73	0.84
5	A'	3160	2872	33.98	174.08	0.03	0.06
6	A'	1846	1678	16.07	41.41	0.11	0.20
7	A'	1614	1466	14.30	6.83	0.71	0.83
8	A'	1573	1429	0.72	19.62	0.54	0.70
9	A'	1530	1391	0.95	3.11	0.69	0.81
10	A'	1432	1301	0.01	28.28	0.31	0.47
11	A'	1286	1168	0.51	2.83	0.75	0.86
12	A'	1023	930	2.42	0.18	0.53	0.70
13	A'	973	884	1.85	10.02	0.12	0.22
14	A'	456	415	0.98	1.96	0.47	0.64
15	A"	3207	2914	34.03	88.37	0.75	0.86
16	A"	1600	1454	7.49	8.80	0.75	0.86
17	A"	1178	1070	5.32	2.08	0.75	0.86
18	A"	1114	1013	7.86	1.80	0.75	0.86
19	A"	1064	967	66.47	3.41	0.75	0.86
20	A"	640	582	12.90	5.80	0.75	0.86
21	A"	211	191	0.44	1.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.128	-0.517	0.000
C2	0.000	0.471	0.000
C3	1.279	0.165	0.000
H4	1.618	-0.856	0.000
H5	2.039	0.926	0.000
H6	-0.285	1.512	0.000
H7	-0.761	-1.537	0.000
H8	-1.758	-0.381	0.874
H9	-1.758	-0.381	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5004	2.5028	2.7676	3.4807	2.1974	1.0834	1.0859	1.0859
C2	1.5004		1.3156	2.0934	2.0888	1.0787	2.1475	2.1405	2.1405
C3	2.5028	1.3156		1.0765	1.0749	2.0643	2.6571	3.2078	3.2078
H4	2.7676	2.0934	1.0765		1.8316	3.0385	2.4746	3.5202	3.5202
H5	3.4807	2.0888	1.0749	1.8316		2.3966	3.7288	4.1097	4.1097
H6	2.1974	1.0787	2.0643	3.0385	2.3966		3.0853	2.5525	2.5525
H7	1.0834	2.1475	2.6571	2.4746	3.7288	3.0853		1.7590	1.7590
H8	1.0859	2.1405	3.2078	3.5202	4.1097	2.5525	1.7590		1.7478
H9	1.0859	2.1405	3.2078	3.5202	4.1097	2.5525	1.7590	1.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.314	C1	C2	H6	115.894
C2	C1	H7	111.406	C2	C1	H8	110.692
C2	C1	H9	110.692	C2	C3	H4	121.802
C2	C3	H5	121.481	C3	C2	H6	118.792
H4	C3	H5	116.717	H7	C1	H8	108.366
H7	C1	H9	108.366	H8	C1	H9	107.179

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/TZVP

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	-0.250
2	C	-0.041
3	C	-0.279
4	H	0.100
5	H	0.098
6	H	0.108
7	H	0.090
8	H	0.087
9	H	0.087

	x	y	z	Total
	-0.392	-0.035	0.000	0.393
CHELPG
AIM
ESP

	x	y	z
x	7.215	-0.195	0.000
y	-0.195	4.676	0.000
z	0.000	0.000	3.881

<r²>	54.863
(<r²>)^1/2	7.407

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)