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	hartrees
Energy at 0K	-117.750917
Energy at 298.15K
HF Energy	-117.750917
Nuclear repulsion energy	70.745454

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'	3266	3113	18.49	62.98	0.63	0.77
2	A'	3183	3034	5.09	143.25	0.12	0.22
3	A'	3173	3024	31.85	10.01	0.69	0.82
4	A'	3151	3003	6.54	90.00	0.71	0.83
5	A'	3058	2914	23.16	147.25	0.03	0.06
6	A'	1758	1675	10.67	13.81	0.11	0.20
7	A'	1520	1449	12.95	15.37	0.71	0.83
8	A'	1471	1402	1.04	27.15	0.56	0.72
9	A'	1429	1362	1.87	7.58	0.73	0.84
10	A'	1338	1275	0.22	17.32	0.46	0.63
11	A'	1207	1151	0.45	3.08	0.75	0.86
12	A'	954	909	6.93	2.10	0.32	0.48
13	A'	948	903	0.20	3.34	0.19	0.32
14	A'	425	405	0.97	1.24	0.42	0.60
15	A"	3118	2972	20.29	97.31	0.75	0.86
16	A"	1506	1436	7.94	16.86	0.75	0.86
17	A"	1080	1029	0.50	0.55	0.75	0.86
18	A"	1039	990	12.30	0.42	0.75	0.86
19	A"	941	897	44.94	0.49	0.75	0.86
20	A"	591	564	12.00	12.93	0.75	0.86
21	A"	211	201	0.55	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.498	0.000
C2	0.000	0.474	0.000
C3	1.289	0.143	0.000
H4	1.609	-0.897	0.000
H5	2.073	0.896	0.000
H6	-0.272	1.531	0.000
H7	-0.777	-1.532	0.000
H8	-1.777	-0.359	0.880
H9	-1.777	-0.359	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4952	2.5088	2.7742	3.4987	2.2050	1.0948	1.0977	1.0977
C2	1.4952		1.3313	2.1144	2.1155	1.0910	2.1517	2.1508	2.1508
C3	2.5088	1.3313		1.0884	1.0866	2.0890	2.6604	3.2295	3.2295
H4	2.7742	2.1144	1.0884		1.8522	3.0716	2.4693	3.5400	3.5400
H5	3.4987	2.1155	1.0866	1.8522		2.4294	3.7442	4.1438	4.1438
H6	2.2050	1.0910	2.0890	3.0716	2.4294		3.1043	2.5708	2.5708
H7	1.0948	2.1517	2.6604	2.4693	3.7442	3.1043		1.7754	1.7754
H8	1.0977	2.1508	3.2295	3.5400	4.1438	2.5708	1.7754		1.7603
H9	1.0977	2.1508	3.2295	3.5400	4.1438	2.5708	1.7754	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.045	C1	C2	H6	116.115
C2	C1	H7	111.415	C2	C1	H8	111.168
C2	C1	H9	111.168	C2	C3	H4	121.484
C2	C3	H5	121.746	C3	C2	H6	118.840
H4	C3	H5	116.770	H7	C1	H8	108.145
H7	C1	H9	108.145	H8	C1	H9	106.607

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBE1PBE/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	-0.566
2	C	-0.084
3	C	-0.387
4	H	0.161
5	H	0.166
6	H	0.161
7	H	0.181
8	H	0.184
9	H	0.184

	x	y	z	Total
	-0.361	-0.017	0.000	0.362
CHELPG
AIM
ESP

	x	y	z
x	6.604	-0.066	0.000
y	-0.066	4.516	0.000
z	0.000	0.000	2.814

<r²>	54.858
(<r²>)^1/2	7.407

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)