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	hartrees
Energy at 0K	-117.891305
Energy at 298.15K
HF Energy	-117.891305
Nuclear repulsion energy	70.133638

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'	3256	3129	36.94	52.56	0.61	0.75
2	A'	3162	3039	20.70	122.38	0.11	0.21
3	A'	3147	3025	36.22	32.55	0.27	0.42
4	A'	3129	3008	7.53	79.00	0.70	0.83
5	A'	3026	2908	30.42	171.63	0.02	0.05
6	A'	1705	1639	15.39	17.99	0.07	0.14
7	A'	1518	1459	22.54	12.55	0.67	0.80
8	A'	1467	1410	1.97	21.34	0.55	0.71
9	A'	1437	1381	10.31	4.68	0.73	0.85
10	A'	1331	1279	0.03	17.60	0.53	0.69
11	A'	1206	1159	2.15	4.94	0.73	0.85
12	A'	962	924	7.46	0.89	0.37	0.54
13	A'	933	897	2.42	8.28	0.22	0.37
14	A'	424	408	1.04	2.02	0.50	0.66
15	A"	3095	2975	37.66	78.11	0.75	0.86
16	A"	1507	1449	14.91	11.48	0.75	0.86
17	A"	1087	1045	0.03	3.63	0.75	0.86
18	A"	1034	994	18.23	0.97	0.75	0.86
19	A"	985	946	89.37	4.31	0.75	0.86
20	A"	595	571	19.89	7.80	0.75	0.86
21	A"	194	187	0.75	1.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.152	-0.501	0.000
C2	0.000	0.478	0.000
C3	1.307	0.142	0.000
H4	1.630	-0.898	0.000
H5	2.090	0.898	0.000
H6	-0.270	1.537	0.000
H7	-0.797	-1.538	0.000
H8	-1.791	-0.357	0.884
H9	-1.791	-0.357	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5121	2.5422	2.8106	3.5310	2.2205	1.0965	1.0998	1.0998
C2	1.5121		1.3497	2.1332	2.1315	1.0927	2.1682	2.1645	2.1645
C3	2.5422	1.3497		1.0890	1.0879	2.1055	2.6929	3.2602	3.2602
H4	2.8106	2.1332	1.0890		1.8536	3.0885	2.5103	3.5747	3.5747
H5	3.5310	2.1315	1.0879	1.8536		2.4450	3.7774	4.1732	4.1732
H6	2.2205	1.0927	2.1055	3.0885	2.4450		3.1199	2.5843	2.5843
H7	1.0965	2.1682	2.6929	2.5103	3.7774	3.1199		1.7791	1.7791
H8	1.0998	2.1645	3.2602	3.5747	4.1732	2.5843	1.7791		1.7672
H9	1.0998	2.1645	3.2602	3.5747	4.1732	2.5843	1.7791	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.239	C1	C2	H6	116.033
C2	C1	H7	111.446	C2	C1	H8	110.952
C2	C1	H9	110.952	C2	C3	H4	121.660
C2	C3	H5	121.591	C3	C2	H6	118.728
H4	C3	H5	116.749	H7	C1	H8	108.204
H7	C1	H9	108.204	H8	C1	H9	106.911

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/LANL2DZ

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	-0.676
2	C	-0.018
3	C	-0.540
4	H	0.208
5	H	0.206
6	H	0.196
7	H	0.209
8	H	0.208
9	H	0.208

	x	y	z	Total
	-0.467	-0.025	0.000	0.468
CHELPG
AIM
ESP

	x	y	z
x	6.658	-0.166	0.000
y	-0.166	4.235	0.000
z	0.000	0.000	2.879

<r²>	55.776
(<r²>)^1/2	7.468

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)