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	hartrees
Energy at 0K	-116.339698
Energy at 298.15K
HF Energy	-116.339698
Nuclear repulsion energy	70.337737

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'	3599	3175	0.01	31.57	0.72	0.84
2	A'	3537	3120	0.44	21.13	0.65	0.79
3	A'	3489	3077	2.32	56.97	0.32	0.48
4	A'	3442	3036	18.29	24.73	0.14	0.24
5	A'	3347	2952	0.59	55.85	0.02	0.04
6	A'	1902	1678	3.01	6.95	0.09	0.17
7	A'	1689	1490	6.77	18.43	0.71	0.83
8	A'	1599	1411	1.94	16.07	0.56	0.72
9	A'	1569	1384	0.44	7.36	0.75	0.86
10	A'	1427	1259	0.88	17.13	0.59	0.74
11	A'	1290	1138	1.87	5.46	0.72	0.84
12	A'	1030	908	5.81	1.26	0.32	0.49
13	A'	1008	889	0.15	3.43	0.30	0.47
14	A'	439	387	0.71	0.99	0.46	0.63
15	A"	3501	3088	0.21	41.67	0.75	0.86
16	A"	1681	1483	5.04	13.71	0.75	0.86
17	A"	1169	1031	0.54	0.10	0.75	0.86
18	A"	1128	995	7.20	0.25	0.75	0.86
19	A"	1015	895	20.50	0.17	0.75	0.86
20	A"	624	550	6.60	6.76	0.75	0.86
21	A"	185	163	0.23	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.521	0.000
C2	0.000	0.483	0.000
C3	1.291	0.161	0.000
H4	1.625	-0.880	0.000
H5	2.075	0.923	0.000
H6	-0.298	1.540	0.000
H7	-0.756	-1.549	0.000
H8	-1.777	-0.385	0.886
H9	-1.777	-0.385	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5187	2.5242	2.7880	3.5236	2.2260	1.0970	1.1004	1.1004
C2	1.5187		1.3304	2.1214	2.1207	1.0979	2.1679	2.1673	2.1673
C3	2.5242	1.3304		1.0937	1.0932	2.1036	2.6670	3.2398	3.2398
H4	2.7880	2.1214	1.0937		1.8586	3.0912	2.4733	3.5507	3.5507
H5	3.5236	2.1207	1.0932	1.8586		2.4513	3.7580	4.1632	4.1632
H6	2.2260	1.0979	2.1036	3.0912	2.4513		3.1224	2.5842	2.5842
H7	1.0970	2.1679	2.6670	2.4733	3.7580	3.1224		1.7842	1.7842
H8	1.1004	2.1673	3.2398	3.5507	4.1632	2.5842	1.7842		1.7729
H9	1.1004	2.1673	3.2398	3.5507	4.1632	2.5842	1.7842	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.608	C1	C2	H6	115.642
C2	C1	H7	110.921	C2	C1	H8	110.669
C2	C1	H9	110.669	C2	C3	H4	121.812
C2	C3	H5	121.794	C3	C2	H6	119.750
H4	C3	H5	116.394	H7	C1	H8	108.571
H7	C1	H9	108.571	H8	C1	H9	107.331

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBE1PBE/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	-0.240
2	C	-0.075
3	C	-0.176
4	H	0.077
5	H	0.080
6	H	0.077
7	H	0.085
8	H	0.086
9	H	0.086

	x	y	z	Total
	-0.280	-0.049	0.000	0.284
CHELPG
AIM
ESP

	x	y	z
x	3.782	-0.082	0.000
y	-0.082	2.372	0.000
z	0.000	0.000	1.179

<r²>	54.589
(<r²>)^1/2	7.388

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)