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	hartrees
Energy at 0K	-117.090311
Energy at 298.15K
HF Energy	-117.090311
Nuclear repulsion energy	70.176138

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'	3163	3134	19.23	58.32	0.61	0.76
2	A'	3081	3053	5.27	119.83	0.10	0.19
3	A'	3074	3046	26.34	12.00	0.53	0.69
4	A'	3051	3023	3.86	89.34	0.68	0.81
5	A'	2965	2938	18.68	136.75	0.04	0.07
6	A'	1672	1657	7.82	8.32	0.08	0.15
7	A'	1512	1498	15.64	20.19	0.71	0.83
8	A'	1452	1439	0.29	24.35	0.55	0.71
9	A'	1412	1399	7.50	16.70	0.58	0.73
10	A'	1327	1315	0.07	16.30	0.51	0.68
11	A'	1185	1175	1.59	3.92	0.73	0.85
12	A'	959	950	6.41	0.34	0.60	0.75
13	A'	906	898	2.57	3.27	0.20	0.33
14	A'	426	422	0.99	1.29	0.41	0.58
15	A"	3016	2989	18.64	93.08	0.75	0.86
16	A"	1502	1488	10.04	20.75	0.75	0.86
17	A"	1068	1058	0.95	0.58	0.75	0.86
18	A"	1008	998	15.59	0.42	0.75	0.86
19	A"	914	906	53.78	0.41	0.75	0.86
20	A"	577	572	16.66	14.67	0.75	0.86
21	A"	202	200	0.83	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.144	-0.504	0.000
C2	0.000	0.483	0.000
C3	1.298	0.144	0.000
H4	1.613	-0.906	0.000
H5	2.091	0.897	0.000
H6	-0.280	1.545	0.000
H7	-0.771	-1.543	0.000
H8	-1.787	-0.363	0.890
H9	-1.787	-0.363	-0.890

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5113	2.5270	2.7868	3.5261	2.2239	1.1036	1.1070	1.1070
C2	1.5113		1.3417	2.1287	2.1318	1.0986	2.1672	2.1684	2.1684
C3	2.5270	1.3417		1.0958	1.0940	2.1109	2.6691	3.2508	3.2508
H4	2.7868	2.1287	1.0958		1.8654	3.0973	2.4676	3.5567	3.5567
H5	3.5261	2.1318	1.0940	1.8654		2.4585	3.7608	4.1739	4.1739
H6	2.2239	1.0986	2.1109	3.0973	2.4585		3.1264	2.5890	2.5890
H7	1.1036	2.1672	2.6691	2.4676	3.7608	3.1264		1.7937	1.7937
H8	1.1070	2.1684	3.2508	3.5567	4.1739	2.5890	1.7937		1.7805
H9	1.1070	2.1684	3.2508	3.5567	4.1739	2.5890	1.7937	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.578	C1	C2	H6	115.985
C2	C1	H7	110.987	C2	C1	H8	110.873
C2	C1	H9	110.873	C2	C3	H4	121.359
C2	C3	H5	121.813	C3	C2	H6	119.438
H4	C3	H5	116.828	H7	C1	H8	108.459
H7	C1	H9	108.459	H8	C1	H9	107.058

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBE/3-21G

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	-0.646
2	C	-0.176
3	C	-0.396
4	H	0.188
5	H	0.193
6	H	0.194
7	H	0.211
8	H	0.217
9	H	0.217

	x	y	z	Total
	-0.366	-0.040	0.000	0.368
CHELPG
AIM
ESP

	x	y	z
x	6.414	-0.031	0.000
y	-0.031	4.367	0.000
z	0.000	0.000	2.486

<r²>	55.570
(<r²>)^1/2	7.455

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)