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	hartrees
Energy at 0K	-117.846700
Energy at 298.15K
HF Energy	-117.846700
Nuclear repulsion energy	70.726791

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	3110	16.55	70.92	0.62	0.77
2	A'	3181	3029	9.68	155.50	0.16	0.28
3	A'	3172	3021	21.27	26.56	0.29	0.45
4	A'	3150	2999	8.91	97.48	0.72	0.84
5	A'	3062	2916	21.84	170.51	0.02	0.04
6	A'	1749	1665	14.72	35.18	0.05	0.10
7	A'	1501	1429	16.17	8.88	0.65	0.79
8	A'	1455	1385	1.44	21.21	0.56	0.72
9	A'	1411	1343	2.23	5.99	0.70	0.82
10	A'	1326	1262	0.10	19.26	0.34	0.50
11	A'	1193	1136	0.37	2.05	0.69	0.82
12	A'	944	899	5.25	1.59	0.20	0.33
13	A'	939	894	0.78	6.03	0.12	0.21
14	A'	427	406	0.82	1.71	0.43	0.60
15	A"	3125	2975	16.16	91.32	0.75	0.86
16	A"	1487	1416	8.77	9.56	0.75	0.86
17	A"	1074	1023	3.70	0.64	0.75	0.86
18	A"	1027	978	12.35	0.83	0.75	0.86
19	A"	959	913	58.08	2.10	0.75	0.86
20	A"	590	562	14.76	4.30	0.75	0.86
21	A"	196	186	0.60	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.137	-0.500	0.000
C2	0.000	0.478	0.000
C3	1.289	0.143	0.000
H4	1.601	-0.899	0.000
H5	2.072	0.895	0.000
H6	-0.269	1.534	0.000
H7	-0.770	-1.530	0.000
H8	-1.773	-0.361	0.880
H9	-1.773	-0.361	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5002	2.5103	2.7669	3.4991	2.2121	1.0932	1.0951	1.0951
C2	1.5002		1.3322	2.1117	2.1133	1.0898	2.1509	2.1505	2.1505
C3	2.5103	1.3322		1.0875	1.0851	2.0890	2.6534	3.2264	3.2264
H4	2.7669	2.1117	1.0875		1.8545	3.0687	2.4537	3.5286	3.5286
H5	3.4991	2.1133	1.0851	1.8545		2.4265	3.7359	4.1399	4.1399
H6	2.2121	1.0898	2.0890	3.0687	2.4265		3.1051	2.5750	2.5750
H7	1.0932	2.1509	2.6534	2.4537	3.7359	3.1051		1.7744	1.7744
H8	1.0951	2.1505	3.2264	3.5286	4.1399	2.5750	1.7744		1.7607
H9	1.0951	2.1505	3.2264	3.5286	4.1399	2.5750	1.7744	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.713	C1	C2	H6	116.424
C2	C1	H7	111.098	C2	C1	H8	110.947
C2	C1	H9	110.947	C2	C3	H4	121.227
C2	C3	H5	121.570	C3	C2	H6	118.863
H4	C3	H5	117.203	H7	C1	H8	108.352
H7	C1	H9	108.352	H8	C1	H9	106.999

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: M06-2X/6-31+G**

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	-0.645
2	C	0.068
3	C	-0.356
4	H	0.142
5	H	0.148
6	H	0.148
7	H	0.159
8	H	0.168
9	H	0.168

	x	y	z	Total
	-0.403	-0.042	0.000	0.405
CHELPG
AIM
ESP

	x	y	z
x	7.255	-0.135	0.000
y	-0.135	4.986	0.000
z	0.000	0.000	4.157

<r²>	55.278
(<r²>)^1/2	7.435

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)