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	hartrees
Energy at 0K	-117.920856
Energy at 298.15K
HF Energy	-117.920856
Nuclear repulsion energy	70.441993

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'	3225	3129	17.41	68.50	0.61	0.76
2	A'	3140	3047	11.31	160.85	0.14	0.25
3	A'	3132	3039	20.95	39.93	0.16	0.27
4	A'	3103	3011	11.45	85.29	0.70	0.82
5	A'	3017	2927	25.37	215.75	0.03	0.05
6	A'	1708	1658	17.15	39.74	0.05	0.10
7	A'	1467	1424	14.42	1.81	0.62	0.76
8	A'	1434	1391	1.11	23.17	0.43	0.60
9	A'	1383	1342	1.84	2.53	0.69	0.82
10	A'	1321	1282	0.05	22.06	0.28	0.44
11	A'	1182	1147	0.30	0.91	0.56	0.72
12	A'	937	909	3.27	0.18	0.75	0.86
13	A'	927	899	3.17	7.42	0.05	0.09
14	A'	424	411	1.07	2.20	0.35	0.52
15	A"	3068	2977	18.66	88.63	0.75	0.86
16	A"	1448	1406	6.82	4.34	0.75	0.86
17	A"	1056	1025	3.83	1.03	0.75	0.86
18	A"	1009	980	11.03	0.61	0.75	0.86
19	A"	948	920	46.65	3.06	0.75	0.86
20	A"	585	568	12.41	1.41	0.75	0.86
21	A"	203	197	0.46	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.142	-0.502	0.000
C2	0.000	0.473	0.000
C3	1.297	0.147	0.000
H4	1.625	-0.895	0.000
H5	2.076	0.909	0.000
H6	-0.274	1.533	0.000
H7	-0.785	-1.541	0.000
H8	-1.784	-0.356	0.883
H9	-1.784	-0.356	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5016	2.5238	2.7949	3.5144	2.2128	1.0986	1.1015	1.1015
C2	1.5016		1.3372	2.1241	2.1218	1.0953	2.1612	2.1567	2.1567
C3	2.5238	1.3372		1.0925	1.0904	2.0951	2.6800	3.2444	3.2444
H4	2.7949	2.1241	1.0925		1.8602	3.0827	2.4949	3.5626	3.5626
H5	3.5144	2.1218	1.0904	1.8602		2.4317	3.7670	4.1578	4.1578
H6	2.2128	1.0953	2.0951	3.0827	2.4317		3.1163	2.5755	2.5755
H7	1.0986	2.1612	2.6800	2.4949	3.7670	3.1163		1.7834	1.7834
H8	1.1015	2.1567	3.2444	3.5626	4.1578	2.5755	1.7834		1.7664
H9	1.1015	2.1567	3.2444	3.5626	4.1578	2.5755	1.7834	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.412	C1	C2	H6	115.998
C2	C1	H7	111.504	C2	C1	H8	110.963
C2	C1	H9	110.963	C2	C3	H4	121.584
C2	C3	H5	121.526	C3	C2	H6	118.590
H4	C3	H5	116.890	H7	C1	H8	108.312
H7	C1	H9	108.312	H8	C1	H9	106.605

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.680
2	C	1.016
3	C	0.773
4	H	-0.568
5	H	-0.515
6	H	-0.667
7	H	-0.349
8	H	-0.185
9	H	-0.185

	x	y	z
x	7.886	0.067	0.000
y	0.067	5.653	0.000
z	0.000	0.000	4.875

<r²>	55.804
(<r²>)^1/2	7.470

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)