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	hartrees
Energy at 0K	-117.081614
Energy at 298.15K
HF Energy	-117.081614
Nuclear repulsion energy	71.109659

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'	3387	3057	27.91	64.48	0.63	0.77
2	A'	3312	2990	8.52	151.10	0.17	0.29
3	A'	3299	2977	32.75	18.60	0.46	0.63
4	A'	3257	2940	20.57	75.26	0.74	0.85
5	A'	3174	2865	35.61	144.20	0.03	0.06
6	A'	1878	1695	10.75	23.31	0.16	0.27
7	A'	1622	1464	9.85	12.05	0.74	0.85
8	A'	1581	1427	0.65	25.28	0.59	0.74
9	A'	1540	1390	0.95	4.98	0.73	0.84
10	A'	1436	1296	0.22	24.87	0.41	0.58
11	A'	1291	1165	0.31	3.86	0.74	0.85
12	A'	1024	924	2.62	0.19	0.66	0.79
13	A'	983	887	1.62	9.20	0.20	0.33
14	A'	456	411	1.02	1.61	0.44	0.61
15	A"	3226	2911	39.45	100.84	0.75	0.86
16	A"	1608	1451	5.52	16.09	0.75	0.86
17	A"	1181	1066	3.25	1.65	0.75	0.86
18	A"	1124	1015	7.60	0.63	0.75	0.86
19	A"	1067	963	50.93	1.60	0.75	0.86
20	A"	641	578	10.06	13.45	0.75	0.86
21	A"	211	191	0.26	2.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.130	-0.517	0.000
C2	0.000	0.473	0.000
C3	1.281	0.164	0.000
H4	1.619	-0.859	0.000
H5	2.043	0.924	0.000
H6	-0.285	1.514	0.000
H7	-0.763	-1.537	0.000
H8	-1.762	-0.382	0.874
H9	-1.762	-0.382	-0.874

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5019	2.5055	2.7698	3.4848	2.1997	1.0844	1.0871	1.0871
C2	1.5019		1.3181	2.0962	2.0924	1.0797	2.1499	2.1449	2.1449
C3	2.5055	1.3181		1.0774	1.0759	2.0679	2.6597	3.2134	3.2134
H4	2.7698	2.0962	1.0774		1.8328	3.0424	2.4763	3.5244	3.5244
H5	3.4848	2.0924	1.0759	1.8328		2.4018	3.7325	4.1172	4.1172
H6	2.1997	1.0797	2.0679	3.0424	2.4018		3.0887	2.5580	2.5580
H7	1.0844	2.1499	2.6597	2.4763	3.7325	3.0887		1.7595	1.7595
H8	1.0871	2.1449	3.2134	3.5244	4.1172	2.5580	1.7595		1.7480
H9	1.0871	2.1449	3.2134	3.5244	4.1172	2.5580	1.7595	1.7480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.246	C1	C2	H6	115.913
C2	C1	H7	111.439	C2	C1	H8	110.867
C2	C1	H9	110.867	C2	C3	H4	121.785
C2	C3	H5	121.539	C3	C2	H6	118.841
H4	C3	H5	116.677	H7	C1	H8	108.243
H7	C1	H9	108.243	H8	C1	H9	107.022

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/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	-0.358
2	C	-0.091
3	C	-0.287
4	H	0.118
5	H	0.124
6	H	0.125
7	H	0.121
8	H	0.124
9	H	0.124

	x	y	z	Total
	-0.322	-0.010	0.000	0.322
CHELPG
AIM
ESP

	x	y	z
x	6.641	-0.160	0.000
y	-0.160	4.394	0.000
z	0.000	0.000	2.822

<r²>	54.777
(<r²>)^1/2	7.401

All results from a given calculation for CH2CHCH3 (Propene)

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

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)