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	hartrees
Energy at 0K	-116.514273
Energy at 298.15K
HF Energy	-116.514273
Nuclear repulsion energy	69.976509

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'	3549	3549	0.32	33.54	0.72	0.83
2	A'	3487	3487	1.10	21.54	0.65	0.79
3	A'	3442	3442	2.56	60.56	0.32	0.48
4	A'	3398	3398	13.12	27.98	0.14	0.24
5	A'	3303	3303	1.02	59.32	0.02	0.04
6	A'	1866	1866	2.67	6.63	0.14	0.24
7	A'	1685	1685	4.79	18.77	0.71	0.83
8	A'	1591	1591	1.12	17.32	0.54	0.70
9	A'	1562	1562	1.71	7.77	0.75	0.85
10	A'	1418	1418	1.31	17.65	0.58	0.74
11	A'	1276	1276	1.45	6.13	0.73	0.84
12	A'	1015	1015	4.35	0.58	0.32	0.49
13	A'	986	986	0.25	4.49	0.29	0.45
14	A'	427	427	0.62	1.05	0.46	0.63
15	A"	3448	3448	0.96	43.96	0.75	0.86
16	A"	1678	1678	3.39	14.36	0.75	0.86
17	A"	1154	1154	0.25	0.10	0.75	0.86
18	A"	1116	1116	6.61	0.22	0.75	0.86
19	A"	988	988	18.07	0.12	0.75	0.86
20	A"	609	609	5.62	7.06	0.75	0.86
21	A"	179	179	0.20	1.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.146	-0.527	0.000
C2	0.000	0.486	0.000
C3	1.298	0.164	0.000
H4	1.637	-0.879	0.000
H5	2.084	0.930	0.000
H6	-0.302	1.545	0.000
H7	-0.760	-1.558	0.000
H8	-1.786	-0.390	0.890
H9	-1.786	-0.390	-0.890

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5292	2.5394	2.8047	3.5431	2.2373	1.1011	1.1048	1.1048
C2	1.5292		1.3370	2.1315	2.1308	1.1015	2.1806	2.1791	2.1791
C3	2.5394	1.3370		1.0975	1.0972	2.1133	2.6832	3.2569	3.2569
H4	2.8047	2.1315	1.0975		1.8635	3.1045	2.4905	3.5699	3.5699
H5	3.5431	2.1308	1.0972	1.8635		2.4644	3.7782	4.1844	4.1844
H6	2.2373	1.1015	2.1133	3.1045	2.4644		3.1368	2.5960	2.5960
H7	1.1011	2.1806	2.6832	2.4905	3.7782	3.1368		1.7915	1.7915
H8	1.1048	2.1791	3.2569	3.5699	4.1844	2.5960	1.7915		1.7803
H9	1.1048	2.1791	3.2569	3.5699	4.1844	2.5960	1.7915	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.604	C1	C2	H6	115.562
C2	C1	H7	110.947	C2	C1	H8	110.607
C2	C1	H9	110.607	C2	C3	H4	121.905
C2	C3	H5	121.869	C3	C2	H6	119.833
H4	C3	H5	116.226	H7	C1	H8	108.610
H7	C1	H9	108.610	H8	C1	H9	107.354

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: TPSSh/STO-3G

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	-0.206
2	C	-0.067
3	C	-0.155
4	H	0.067
5	H	0.069
6	H	0.067
7	H	0.074
8	H	0.075
9	H	0.075

	x	y	z	Total
	-0.269	-0.053	0.000	0.275
CHELPG
AIM
ESP

	x	y	z
x	3.870	-0.063	0.000
y	-0.063	2.442	0.000
z	0.000	0.000	1.205

<r²>	55.158
(<r²>)^1/2	7.427

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)