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	hartrees
Energy at 0K	-117.851085
Energy at 298.15K
HF Energy	-117.666305
Nuclear repulsion energy	70.978630

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'	3238	3105	15.18	63.57	0.58	0.74
2	A'	3160	3031	4.70	179.08	0.12	0.21
3	A'	3150	3021	23.37	16.03	0.40	0.57
4	A'	3120	2993	10.35	78.13	0.71	0.83
5	A'	3043	2918	22.84	206.20	0.02	0.04
6	A'	1710	1640	14.65	31.55	0.03	0.07
7	A'	1511	1449	14.75	4.93	0.53	0.69
8	A'	1464	1404	1.01	17.63	0.40	0.57
9	A'	1421	1362	1.71	1.55	0.74	0.85
10	A'	1334	1279	0.04	20.50	0.26	0.41
11	A'	1201	1152	0.22	0.91	0.67	0.81
12	A'	953	914	3.35	0.20	0.70	0.82
13	A'	935	897	2.69	7.52	0.05	0.09
14	A'	426	409	1.00	1.98	0.34	0.50
15	A"	3093	2966	16.08	80.68	0.75	0.86
16	A"	1497	1436	6.64	4.08	0.75	0.86
17	A"	1083	1039	3.20	0.81	0.75	0.86
18	A"	1034	992	11.55	0.60	0.75	0.86
19	A"	950	911	45.10	2.81	0.75	0.86
20	A"	595	571	12.19	1.02	0.75	0.86
21	A"	209	201	0.47	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.499	0.000
C2	0.000	0.474	0.000
C3	1.287	0.144	0.000
H4	1.602	-0.891	0.000
H5	2.062	0.895	0.000
H6	-0.267	1.524	0.000
H7	-0.774	-1.526	0.000
H8	-1.769	-0.358	0.876
H9	-1.769	-0.358	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4943	2.5052	2.7642	3.4870	2.2011	1.0883	1.0907	1.0907
C2	1.4943		1.3287	2.1044	2.1045	1.0836	2.1441	2.1424	2.1424
C3	2.5052	1.3287		1.0814	1.0794	2.0786	2.6522	3.2187	3.2187
H4	2.7642	2.1044	1.0814		1.8443	3.0537	2.4591	3.5235	3.5235
H5	3.4870	2.1045	1.0794	1.8443		2.4123	3.7285	4.1251	4.1251
H6	2.2011	1.0836	2.0786	3.0537	2.4123		3.0916	2.5628	2.5628
H7	1.0883	2.1441	2.6522	2.4591	3.7285	3.0916		1.7663	1.7663
H8	1.0907	2.1424	3.2187	3.5235	4.1251	2.5628	1.7663		1.7511
H9	1.0907	2.1424	3.2187	3.5235	4.1251	2.5628	1.7663	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.998	C1	C2	H6	116.349
C2	C1	H7	111.269	C2	C1	H8	110.989
C2	C1	H9	110.989	C2	C3	H4	121.316
C2	C3	H5	121.491	C3	C2	H6	118.653
H4	C3	H5	117.193	H7	C1	H8	108.317
H7	C1	H9	108.317	H8	C1	H9	106.795

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	-0.639
2	C	-0.153
3	C	-0.931
4	H	0.210
5	H	0.436
6	H	0.324
7	H	0.248
8	H	0.252
9	H	0.252

	x	y	z	Total
	-0.402	-0.049	0.000	0.405
CHELPG
AIM
ESP

	x	y	z
x	7.576	0.069	0.001
y	0.069	5.522	0.001
z	0.001	0.001	4.785

<r²>	55.078
(<r²>)^1/2	7.421

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)