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	hartrees
Energy at 0K	-117.965850
Energy at 298.15K
HF Energy	-117.965850
Nuclear repulsion energy	70.914671

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'	3208	3108	17.33	69.01	0.59	0.74
2	A'	3128	3030	3.01	181.93	0.12	0.22
3	A'	3122	3024	29.84	13.50	0.75	0.86
4	A'	3090	2993	10.40	89.27	0.67	0.80
5	A'	3013	2919	24.33	202.62	0.03	0.06
6	A'	1709	1656	15.49	23.33	0.08	0.15
7	A'	1495	1448	14.78	4.68	0.59	0.74
8	A'	1453	1408	0.87	20.11	0.49	0.66
9	A'	1411	1367	1.88	2.96	0.58	0.73
10	A'	1332	1290	0.05	19.66	0.32	0.49
11	A'	1193	1156	0.30	1.33	0.74	0.85
12	A'	951	922	3.31	0.17	0.60	0.75
13	A'	924	896	3.31	5.98	0.08	0.15
14	A'	427	414	1.08	1.90	0.40	0.57
15	A"	3054	2959	18.77	87.81	0.75	0.86
16	A"	1480	1434	6.72	5.45	0.75	0.86
17	A"	1075	1042	2.31	0.98	0.75	0.86
18	A"	1029	997	10.13	0.50	0.75	0.86
19	A"	949	919	44.55	1.77	0.75	0.86
20	A"	593	575	12.04	3.09	0.75	0.86
21	A"	206	200	0.42	0.96	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	1.614	-0.881	0.000
H5	2.059	0.909	0.000
H6	-0.277	1.522	0.000
H7	-0.775	-1.533	0.000
H8	-1.772	-0.366	0.876
H9	-1.772	-0.366	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4967	2.5084	2.7735	3.4919	2.2009	1.0895	1.0925	1.0925
C2	1.4967		1.3265	2.1063	2.1051	1.0858	2.1500	2.1467	2.1467
C3	2.5084	1.3265		1.0832	1.0811	2.0792	2.6629	3.2238	3.2238
H4	2.7735	2.1063	1.0832		1.8439	3.0576	2.4764	3.5353	3.5353
H5	3.4919	2.1051	1.0811	1.8439		2.4151	3.7409	4.1315	4.1315
H6	2.2009	1.0858	2.0792	3.0576	2.4151		3.0960	2.5626	2.5626
H7	1.0895	2.1500	2.6629	2.4764	3.7409	3.0960		1.7679	1.7679
H8	1.0925	2.1467	3.2238	3.5353	4.1315	2.5626	1.7679		1.7514
H9	1.0925	2.1467	3.2238	3.5353	4.1315	2.5626	1.7679	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.267	C1	C2	H6	116.003
C2	C1	H7	111.510	C2	C1	H8	111.054
C2	C1	H9	111.054	C2	C3	H4	121.549
C2	C3	H5	121.603	C3	C2	H6	118.729
H4	C3	H5	116.848	H7	C1	H8	108.239
H7	C1	H9	108.239	H8	C1	H9	106.555

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/cc-pVQZ

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	-0.236
2	C	-0.126
3	C	-0.215
4	H	0.085
5	H	0.104
6	H	0.118
7	H	0.091
8	H	0.090
9	H	0.090

	x	y	z	Total
	-0.409	-0.045	0.000	0.412
CHELPG
AIM
ESP

	x	y	z
x	7.566	0.052	0.000
y	0.052	5.362	0.000
z	0.000	0.000	4.301

<r²>	55.146
(<r²>)^1/2	7.426

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)