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	hartrees
Energy at 0K	-117.267260
Energy at 298.15K
HF Energy	-117.267260
Nuclear repulsion energy	70.559890

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'	3230	3116	20.76	57.69	0.61	0.76
2	A'	3152	3041	3.76	128.72	0.12	0.22
3	A'	3144	3034	25.55	12.81	0.75	0.85
4	A'	3111	3002	8.48	76.34	0.70	0.82
5	A'	3034	2927	20.16	129.92	0.04	0.07
6	A'	1724	1663	7.33	8.10	0.06	0.12
7	A'	1561	1506	13.68	19.59	0.72	0.84
8	A'	1502	1450	0.23	23.23	0.56	0.72
9	A'	1464	1413	5.52	14.53	0.58	0.74
10	A'	1371	1322	0.10	17.77	0.50	0.67
11	A'	1222	1179	1.32	4.39	0.74	0.85
12	A'	993	958	5.18	0.33	0.63	0.77
13	A'	916	884	2.19	4.16	0.20	0.33
14	A'	440	424	0.90	1.35	0.40	0.58
15	A"	3076	2968	22.15	91.63	0.75	0.86
16	A"	1551	1496	8.88	20.81	0.75	0.86
17	A"	1110	1071	0.37	0.74	0.75	0.86
18	A"	1046	1010	12.90	0.55	0.75	0.86
19	A"	965	931	53.46	0.57	0.75	0.86
20	A"	597	576	15.06	15.00	0.75	0.86
21	A"	203	196	0.62	2.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.511	0.000
C2	0.000	0.480	0.000
C3	1.291	0.153	0.000
H4	1.615	-0.884	0.000
H5	2.072	0.906	0.000
H6	-0.287	1.531	0.000
H7	-0.764	-1.540	0.000
H8	-1.776	-0.374	0.884
H9	-1.776	-0.374	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5098	2.5185	2.7783	3.5097	2.2130	1.0950	1.0982	1.0982
C2	1.5098		1.3316	2.1141	2.1156	1.0892	2.1599	2.1600	2.1600
C3	2.5185	1.3316		1.0868	1.0851	2.0945	2.6623	3.2348	3.2348
H4	2.7783	2.1141	1.0868		1.8478	3.0739	2.4671	3.5408	3.5408
H5	3.5097	2.1156	1.0851	1.8478		2.4403	3.7451	4.1509	4.1509
H6	2.2130	1.0892	2.0945	3.0739	2.4403		3.1081	2.5750	2.5750
H7	1.0950	2.1599	2.6623	2.4671	3.7451	3.1081		1.7789	1.7789
H8	1.0982	2.1600	3.2348	3.5408	4.1509	2.5750	1.7789		1.7674
H9	1.0982	2.1600	3.2348	3.5408	4.1509	2.5750	1.7789	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.719	C1	C2	H6	115.807
C2	C1	H7	111.040	C2	C1	H8	110.847
C2	C1	H9	110.847	C2	C3	H4	121.564
C2	C3	H5	121.847	C3	C2	H6	119.474
H4	C3	H5	116.588	H7	C1	H8	108.409
H7	C1	H9	108.409	H8	C1	H9	107.157

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/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	-0.601
2	C	-0.164
3	C	-0.374
4	H	0.176
5	H	0.181
6	H	0.182
7	H	0.196
8	H	0.202
9	H	0.202

	x	y	z	Total
	-0.339	-0.029	0.000	0.340
CHELPG
AIM
ESP

	x	y	z
x	6.291	-0.068	0.000
y	-0.068	4.256	0.000
z	0.000	0.000	2.430

<r²>	55.221
(<r²>)^1/2	7.431

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)