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	hartrees
Energy at 0K	-117.806435
Energy at 298.15K
HF Energy	-117.806435
Nuclear repulsion energy	71.014573

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	3109	14.16	65.98	0.60	0.75
2	A'	3149	3029	8.03	157.42	0.11	0.21
3	A'	3141	3021	22.04	28.02	0.19	0.32
4	A'	3119	3000	6.22	92.13	0.67	0.80
5	A'	3033	2917	21.69	215.58	0.02	0.05
6	A'	1725	1659	17.45	40.77	0.05	0.09
7	A'	1486	1429	17.20	3.87	0.54	0.70
8	A'	1445	1390	0.88	20.04	0.41	0.58
9	A'	1399	1345	2.78	2.07	0.72	0.84
10	A'	1325	1275	0.05	20.08	0.27	0.43
11	A'	1193	1147	0.28	0.81	0.63	0.77
12	A'	942	906	4.21	0.20	0.68	0.81
13	A'	939	903	3.25	6.76	0.04	0.08
14	A'	423	407	1.11	2.01	0.34	0.51
15	A"	3087	2969	13.93	84.94	0.75	0.86
16	A"	1471	1415	7.78	4.07	0.75	0.86
17	A"	1070	1029	3.19	1.11	0.75	0.86
18	A"	1029	990	10.71	0.51	0.75	0.86
19	A"	949	912	47.96	2.65	0.75	0.86
20	A"	594	571	13.19	1.11	0.75	0.86
21	A"	209	201	0.54	0.53	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	1.285	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	2.4998	2.7627	3.4850	2.1988	1.0907	1.0936	1.0936
C2	1.4901		1.3256	2.1051	2.1053	1.0875	2.1440	2.1416	2.1416
C3	2.4998	1.3256		1.0850	1.0828	2.0792	2.6515	3.2169	3.2169
H4	2.7627	2.1051	1.0850		1.8490	3.0585	2.4593	3.5258	3.5258
H5	3.4850	2.1053	1.0828	1.8490		2.4143	3.7313	4.1259	4.1259
H6	2.1988	1.0875	2.0792	3.0585	2.4143		3.0944	2.5609	2.5609
H7	1.0907	2.1440	2.6515	2.4593	3.7313	3.0944		1.7705	1.7705
H8	1.0936	2.1416	3.2169	3.5258	4.1259	2.5609	1.7705		1.7530
H9	1.0936	2.1416	3.2169	3.5258	4.1259	2.5609	1.7705	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.105	C1	C2	H6	116.224
C2	C1	H7	111.412	C2	C1	H8	111.046
C2	C1	H9	111.046	C2	C3	H4	121.361
C2	C3	H5	121.566	C3	C2	H6	118.671
H4	C3	H5	117.073	H7	C1	H8	108.302
H7	C1	H9	108.302	H8	C1	H9	106.550

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HSEh1PBE/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	-0.552
2	C	-0.216
3	C	-0.841
4	H	0.225
5	H	0.379
6	H	0.333
7	H	0.230
8	H	0.221
9	H	0.221

	x	y	z	Total
	-0.430	-0.055	0.000	0.433
CHELPG
AIM
ESP

	x	y	z
x	7.672	0.083	0.000
y	0.083	5.550	0.000
z	0.000	0.000	4.767

<r²>	54.861
(<r²>)^1/2	7.407

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)