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	hartrees
Energy at 0K	-117.273641
Energy at 298.15K
HF Energy	-117.273641
Nuclear repulsion energy	70.442841

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'	3221	3110	25.15	60.31	0.60	0.75
2	A'	3146	3038	8.49	126.39	0.14	0.24
3	A'	3137	3029	27.13	21.01	0.34	0.51
4	A'	3107	3001	9.15	82.11	0.70	0.82
5	A'	3027	2923	22.87	135.58	0.04	0.07
6	A'	1712	1653	7.03	7.76	0.06	0.12
7	A'	1562	1508	13.31	19.78	0.72	0.84
8	A'	1499	1448	0.49	23.91	0.55	0.71
9	A'	1460	1410	4.79	14.00	0.59	0.74
10	A'	1365	1318	0.11	17.25	0.49	0.65
11	A'	1218	1176	1.23	4.40	0.74	0.85
12	A'	983	950	5.02	0.30	0.64	0.78
13	A'	911	880	2.10	4.51	0.19	0.32
14	A'	428	414	0.86	1.36	0.42	0.59
15	A"	3072	2967	25.17	96.31	0.75	0.86
16	A"	1551	1498	8.58	20.81	0.75	0.86
17	A"	1103	1065	0.11	0.79	0.75	0.86
18	A"	1046	1010	16.71	0.51	0.75	0.86
19	A"	962	929	55.92	0.67	0.75	0.86
20	A"	591	571	16.30	15.15	0.75	0.86
21	A"	199	192	0.66	2.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.141	-0.509	0.000
C2	0.000	0.484	0.000
C3	1.293	0.149	0.000
H4	1.610	-0.892	0.000
H5	2.080	0.898	0.000
H6	-0.284	1.537	0.000
H7	-0.763	-1.539	0.000
H8	-1.778	-0.371	0.885
H9	-1.778	-0.371	-0.885

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5125	2.5208	2.7774	3.5146	2.2180	1.0963	1.0996	1.0996
C2	1.5125		1.3355	2.1181	2.1206	1.0904	2.1616	2.1622	2.1622
C3	2.5208	1.3355		1.0883	1.0867	2.1007	2.6596	3.2377	3.2377
H4	2.7774	2.1181	1.0883		1.8509	3.0802	2.4597	3.5404	3.5404
H5	3.5146	2.1206	1.0867	1.8509		2.4486	3.7442	4.1564	4.1564
H6	2.2180	1.0904	2.1007	3.0802	2.4486		3.1122	2.5794	2.5794
H7	1.0963	2.1616	2.6596	2.4597	3.7442	3.1122		1.7825	1.7825
H8	1.0996	2.1622	3.2377	3.5404	4.1564	2.5794	1.7825		1.7707
H9	1.0996	2.1622	3.2377	3.5404	4.1564	2.5794	1.7825	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.418	C1	C2	H6	115.941
C2	C1	H7	110.903	C2	C1	H8	110.751
C2	C1	H9	110.751	C2	C3	H4	121.493
C2	C3	H5	121.867	C3	C2	H6	119.641
H4	C3	H5	116.640	H7	C1	H8	108.534
H7	C1	H9	108.534	H8	C1	H9	107.254

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: TPSSh/3-21G*

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	-0.633
2	C	-0.196
3	C	-0.403
4	H	0.193
5	H	0.198
6	H	0.203
7	H	0.209
8	H	0.214
9	H	0.214

	x	y	z	Total
	-0.332	-0.036	0.000	0.334
CHELPG
AIM
ESP

	x	y	z
x	6.368	-0.062	0.000
y	-0.062	4.311	0.000
z	0.000	0.000	2.456

<r²>	55.306
(<r²>)^1/2	7.437

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)