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	hartrees
Energy at 0K	-117.957999
Energy at 298.15K
HF Energy	-117.957999
Nuclear repulsion energy	70.886341

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'	3209	3105	16.62	67.81	0.59	0.75
2	A'	3129	3027	2.71	181.76	0.12	0.21
3	A'	3122	3021	28.88	13.38	0.75	0.86
4	A'	3090	2989	10.36	85.84	0.67	0.80
5	A'	3014	2916	24.60	214.66	0.03	0.05
6	A'	1708	1652	16.83	37.99	0.04	0.08
7	A'	1495	1446	15.07	3.98	0.55	0.71
8	A'	1453	1405	0.92	20.90	0.39	0.56
9	A'	1410	1364	1.86	2.41	0.63	0.78
10	A'	1331	1287	0.03	22.00	0.27	0.42
11	A'	1193	1154	0.29	0.92	0.74	0.85
12	A'	951	920	3.24	0.17	0.75	0.86
13	A'	924	894	3.32	6.87	0.04	0.08
14	A'	426	413	1.06	2.11	0.33	0.50
15	A"	3055	2956	17.53	87.47	0.75	0.86
16	A"	1480	1432	6.80	4.24	0.75	0.86
17	A"	1075	1040	2.95	0.99	0.75	0.86
18	A"	1028	994	10.79	0.62	0.75	0.86
19	A"	948	917	46.75	2.92	0.75	0.86
20	A"	593	574	12.55	1.08	0.75	0.86
21	A"	206	199	0.48	0.54	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	1.288	0.151	0.000
H4	1.615	-0.882	0.000
H5	2.060	0.909	0.000
H6	-0.276	1.523	0.000
H7	-0.776	-1.534	0.000
H8	-1.773	-0.364	0.876
H9	-1.773	-0.364	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4967	2.5095	2.7754	3.4932	2.2014	1.0901	1.0931	1.0931
C2	1.4967		1.3273	2.1075	2.1060	1.0863	2.1507	2.1469	2.1469
C3	2.5095	1.3273		1.0838	1.0816	2.0798	2.6646	3.2251	3.2251
H4	2.7754	2.1075	1.0838		1.8450	3.0590	2.4785	3.5375	3.5375
H5	3.4932	2.1060	1.0816	1.8450		2.4153	3.7430	4.1326	4.1326
H6	2.2014	1.0863	2.0798	3.0590	2.4153		3.0972	2.5629	2.5629
H7	1.0901	2.1507	2.6646	2.4785	3.7430	3.0972		1.7691	1.7691
H8	1.0931	2.1469	3.2251	3.5375	4.1326	2.5629	1.7691		1.7524
H9	1.0931	2.1469	3.2251	3.5375	4.1326	2.5629	1.7691	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.304	C1	C2	H6	116.011
C2	C1	H7	111.524	C2	C1	H8	111.029
C2	C1	H9	111.029	C2	C3	H4	121.552
C2	C3	H5	121.579	C3	C2	H6	118.685
H4	C3	H5	116.869	H7	C1	H8	108.255
H7	C1	H9	108.255	H8	C1	H9	106.560

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/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	-0.549
2	C	-0.089
3	C	-0.836
4	H	0.165
5	H	0.370
6	H	0.309
7	H	0.213
8	H	0.208
9	H	0.208

	x	y	z	Total
	-0.422	-0.054	0.000	0.426
CHELPG
AIM
ESP

	x	y	z
x	7.745	0.091	0.000
y	0.091	5.602	0.000
z	0.000	0.000	4.834

<r²>	55.232
(<r²>)^1/2	7.432

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)