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	hartrees
Energy at 0K	-117.956900
Energy at 298.15K
HF Energy	-117.956900
Nuclear repulsion energy	70.890953

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'	3210	3103	18.87	70.58	0.60	0.75
2	A'	3129	3025	3.43	178.69	0.13	0.24
3	A'	3123	3018	31.08	13.66	0.75	0.86
4	A'	3091	2988	10.76	91.15	0.68	0.81
5	A'	3014	2913	24.45	189.75	0.03	0.06
6	A'	1712	1655	14.51	19.04	0.10	0.19
7	A'	1495	1445	14.24	6.13	0.63	0.77
8	A'	1453	1404	0.78	20.87	0.54	0.70
9	A'	1411	1364	1.79	3.72	0.61	0.76
10	A'	1332	1288	0.07	18.70	0.37	0.54
11	A'	1193	1154	0.31	1.62	0.75	0.86
12	A'	951	919	3.37	0.13	0.66	0.80
13	A'	925	894	3.24	5.52	0.11	0.19
14	A'	427	413	1.06	1.76	0.43	0.60
15	A"	3055	2953	20.71	91.35	0.75	0.86
16	A"	1480	1431	6.62	7.24	0.75	0.86
17	A"	1075	1039	2.08	0.90	0.75	0.86
18	A"	1030	996	10.41	0.47	0.75	0.86
19	A"	948	916	44.16	1.24	0.75	0.86
20	A"	593	573	11.84	5.14	0.75	0.86
21	A"	207	200	0.40	1.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.505	0.000
C2	0.000	0.472	0.000
C3	1.287	0.152	0.000
H4	1.615	-0.881	0.000
H5	2.060	0.910	0.000
H6	-0.277	1.523	0.000
H7	-0.774	-1.535	0.000
H8	-1.773	-0.366	0.876
H9	-1.773	-0.366	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4970	2.5090	2.7745	3.4931	2.2013	1.0902	1.0933	1.0933
C2	1.4970		1.3266	2.1069	2.1058	1.0864	2.1509	2.1477	2.1477
C3	2.5090	1.3266		1.0838	1.0817	2.0798	2.6640	3.2250	3.2250
H4	2.7745	2.1069	1.0838		1.8449	3.0589	2.4773	3.5369	3.5369
H5	3.4931	2.1058	1.0817	1.8449		2.4160	3.7426	4.1331	4.1331
H6	2.2013	1.0864	2.0798	3.0589	2.4160		3.0972	2.5633	2.5633
H7	1.0902	2.1509	2.6640	2.4773	3.7426	3.0972		1.7691	1.7691
H8	1.0933	2.1477	3.2250	3.5369	4.1331	2.5633	1.7691		1.7524
H9	1.0933	2.1477	3.2250	3.5369	4.1331	2.5633	1.7691	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.289	C1	C2	H6	115.980
C2	C1	H7	111.513	C2	C1	H8	111.062
C2	C1	H9	111.062	C2	C3	H4	121.543
C2	C3	H5	121.609	C3	C2	H6	118.731
H4	C3	H5	116.848	H7	C1	H8	108.237
H7	C1	H9	108.237	H8	C1	H9	106.539

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/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	-0.266
2	C	-0.068
3	C	-0.283
4	H	0.105
5	H	0.110
6	H	0.112
7	H	0.093
8	H	0.098
9	H	0.098

	x	y	z	Total
	-0.399	-0.039	0.000	0.401
CHELPG
AIM
ESP	-0.394	-0.071	0.000	0.401

	x	y	z
x	7.398	0.029	0.000
y	0.029	5.188	0.000
z	0.000	0.000	3.895

<r²>	55.139
(<r²>)^1/2	7.426

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)