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	hartrees
Energy at 0K	-117.806529
Energy at 298.15K
HF Energy	-117.806529
Nuclear repulsion energy	71.014125

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'	3232	3232	14.06	65.85	0.60	0.75
2	A'	3148	3148	8.20	156.51	0.11	0.20
3	A'	3141	3141	21.95	28.64	0.19	0.32
4	A'	3119	3119	6.16	92.19	0.67	0.80
5	A'	3033	3033	21.70	216.40	0.03	0.05
6	A'	1725	1725	17.43	41.20	0.05	0.09
7	A'	1486	1486	17.17	3.93	0.53	0.70
8	A'	1445	1445	0.89	20.01	0.40	0.58
9	A'	1399	1399	2.80	1.99	0.73	0.84
10	A'	1325	1325	0.05	20.11	0.27	0.43
11	A'	1193	1193	0.28	0.80	0.63	0.77
12	A'	942	942	4.23	0.20	0.68	0.81
13	A'	939	939	3.21	6.72	0.04	0.08
14	A'	423	423	1.11	2.01	0.33	0.50
15	A"	3087	3087	13.96	85.07	0.75	0.86
16	A"	1471	1471	7.78	4.12	0.75	0.86
17	A"	1070	1070	3.25	1.12	0.75	0.86
18	A"	1030	1030	10.63	0.51	0.75	0.86
19	A"	949	949	47.91	2.59	0.75	0.86
20	A"	594	594	13.15	1.08	0.75	0.86
21	A"	209	209	0.53	0.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.131	-0.498	0.000
C2	0.000	0.472	0.000
C3	1.284	0.144	0.000
H4	1.603	-0.893	0.000
H5	2.062	0.898	0.000
H6	-0.270	1.525	0.000
H7	-0.773	-1.528	0.000
H8	-1.770	-0.356	0.877
H9	-1.770	-0.356	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4901	2.4999	2.7627	3.4850	2.1989	1.0907	1.0936	1.0936
C2	1.4901		1.3256	2.1051	2.1052	1.0875	2.1440	2.1417	2.1417
C3	2.4999	1.3256		1.0850	1.0828	2.0792	2.6514	3.2169	3.2169
H4	2.7627	2.1051	1.0850		1.8490	3.0585	2.4593	3.5258	3.5258
H5	3.4850	2.1052	1.0828	1.8490		2.4143	3.7312	4.1259	4.1259
H6	2.1989	1.0875	2.0792	3.0585	2.4143		3.0944	2.5610	2.5610
H7	1.0907	2.1440	2.6514	2.4593	3.7312	3.0944		1.7705	1.7705
H8	1.0936	2.1417	3.2169	3.5258	4.1259	2.5610	1.7705		1.7530
H9	1.0936	2.1417	3.2169	3.5258	4.1259	2.5610	1.7705	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.101	C1	C2	H6	116.223
C2	C1	H7	111.409	C2	C1	H8	111.046
C2	C1	H9	111.046	C2	C3	H4	121.366
C2	C3	H5	121.561	C3	C2	H6	118.675
H4	C3	H5	117.073	H7	C1	H8	108.303
H7	C1	H9	108.303	H8	C1	H9	106.552

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HSEh1PBE/daug-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	-0.285
2	C	0.193
3	C	-1.891
4	H	0.453
5	H	0.360
6	H	0.462
7	H	0.292
8	H	0.208
9	H	0.208

	x	y	z	Total
	-0.429	-0.055	0.000	0.433
CHELPG
AIM
ESP

	x	y	z
x	7.674	0.087	0.000
y	0.087	5.563	0.000
z	0.000	0.000	4.774

<r²>	54.861
(<r²>)^1/2	7.407

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)