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	hartrees
Energy at 0K	-117.773601
Energy at 298.15K
HF Energy	-117.633202
Nuclear repulsion energy	70.636144

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'	3275	3119	18.84	65.67	0.64	0.78
2	A'	3188	3036	8.09	163.56	0.17	0.28
3	A'	3180	3029	27.24	18.31	0.40	0.58
4	A'	3152	3002	11.46	88.19	0.72	0.84
5	A'	3064	2918	26.26	161.10	0.03	0.05
6	A'	1719	1637	13.77	28.29	0.04	0.08
7	A'	1521	1449	15.04	7.94	0.63	0.77
8	A'	1474	1404	1.36	19.65	0.53	0.69
9	A'	1433	1365	1.44	5.32	0.71	0.83
10	A'	1338	1274	0.05	20.02	0.31	0.47
11	A'	1206	1149	0.36	2.03	0.73	0.84
12	A'	958	913	3.33	0.24	0.34	0.50
13	A'	938	893	2.23	7.22	0.10	0.19
14	A'	427	407	0.80	1.82	0.45	0.62
15	A"	3125	2976	19.34	86.13	0.75	0.86
16	A"	1505	1433	7.87	8.38	0.75	0.86
17	A"	1082	1030	4.18	0.38	0.75	0.86
18	A"	1027	978	17.02	0.91	0.75	0.86
19	A"	932	888	52.66	3.75	0.75	0.86
20	A"	589	561	13.91	3.11	0.75	0.86
21	A"	202	192	0.63	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.142	-0.497	0.000
C2	0.000	0.477	0.000
C3	1.295	0.139	0.000
H4	1.609	-0.899	0.000
H5	2.076	0.890	0.000
H6	-0.265	1.532	0.000
H7	-0.782	-1.528	0.000
H8	-1.778	-0.356	0.879
H9	-1.778	-0.356	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5008	2.5183	2.7796	3.5038	2.2101	1.0919	1.0941	1.0941
C2	1.5008		1.3381	2.1171	2.1166	1.0878	2.1522	2.1509	2.1509
C3	2.5183	1.3381		1.0851	1.0831	2.0914	2.6634	3.2339	3.2339
H4	2.7796	2.1171	1.0851		1.8491	3.0698	2.4719	3.5404	3.5404
H5	3.5038	2.1166	1.0831	1.8491		2.4279	3.7435	4.1442	4.1442
H6	2.2101	1.0878	2.0914	3.0698	2.4279		3.1032	2.5736	2.5736
H7	1.0919	2.1522	2.6634	2.4719	3.7435	3.1032		1.7713	1.7713
H8	1.0941	2.1509	3.2339	3.5404	4.1442	2.5736	1.7713		1.7580
H9	1.0941	2.1509	3.2339	3.5404	4.1442	2.5736	1.7713	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.911	C1	C2	H6	116.344
C2	C1	H7	111.240	C2	C1	H8	111.007
C2	C1	H9	111.007	C2	C3	H4	121.424
C2	C3	H5	121.534	C3	C2	H6	118.745
H4	C3	H5	117.041	H7	C1	H8	108.256
H7	C1	H9	108.256	H8	C1	H9	106.913

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP/6-31+G**

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	-0.572
2	C	0.067
3	C	-0.334
4	H	0.128
5	H	0.133
6	H	0.131
7	H	0.145
8	H	0.151
9	H	0.151

	x	y	z	Total
	-0.405	-0.049	0.000	0.408
CHELPG
AIM
ESP

	x	y	z
x	7.214	-0.138	0.001
y	-0.138	4.910	0.001
z	0.001	0.001	4.243

<r²>	55.563
(<r²>)^1/2	7.454

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)