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	hartrees
Energy at 0K	-117.805878
Energy at 298.15K
HF Energy	-117.805878
Nuclear repulsion energy	70.750510

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'	3279	3127	25.82	62.92	0.62	0.77
2	A'	3191	3043	6.50	141.55	0.11	0.20
3	A'	3179	3032	35.20	11.06	0.66	0.79
4	A'	3156	3009	7.37	93.77	0.70	0.82
5	A'	3058	2916	26.25	151.85	0.03	0.06
6	A'	1756	1675	10.26	11.79	0.09	0.17
7	A'	1541	1470	15.42	18.23	0.72	0.84
8	A'	1494	1425	0.71	26.20	0.57	0.72
9	A'	1461	1394	5.88	10.36	0.66	0.79
10	A'	1363	1300	0.12	18.49	0.48	0.65
11	A'	1228	1171	1.04	3.75	0.75	0.86
12	A'	981	935	6.02	0.91	0.44	0.61
13	A'	956	912	1.48	5.19	0.21	0.35
14	A'	431	411	0.86	1.31	0.43	0.60
15	A"	3124	2979	24.80	98.01	0.75	0.86
16	A"	1529	1458	10.84	19.94	0.75	0.86
17	A"	1109	1057	0.00	0.94	0.75	0.86
18	A"	1052	1003	13.51	0.74	0.75	0.86
19	A"	985	940	58.76	0.63	0.75	0.86
20	A"	606	578	14.90	14.72	0.75	0.86
21	A"	203	194	0.65	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.497	0.000
C2	0.000	0.476	0.000
C3	1.291	0.142	0.000
H4	1.610	-0.896	0.000
H5	2.075	0.889	0.000
H6	-0.274	1.529	0.000
H7	-0.779	-1.529	0.000
H8	-1.776	-0.359	0.879
H9	-1.776	-0.359	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4965	2.5111	2.7761	3.4991	2.2022	1.0923	1.0953	1.0953
C2	1.4965		1.3335	2.1146	2.1162	1.0883	2.1503	2.1506	2.1506
C3	2.5111	1.3335		1.0853	1.0833	2.0911	2.6600	3.2300	3.2300
H4	2.7761	2.1146	1.0853		1.8445	3.0702	2.4712	3.5392	3.5392
H5	3.4991	2.1162	1.0833	1.8445		2.4348	3.7407	4.1434	4.1434
H6	2.2022	1.0883	2.0911	3.0702	2.4348		3.0990	2.5682	2.5682
H7	1.0923	2.1503	2.6600	2.4712	3.7407	3.0990		1.7705	1.7705
H8	1.0953	2.1506	3.2300	3.5392	4.1434	2.5682	1.7705		1.7579
H9	1.0953	2.1506	3.2300	3.5392	4.1434	2.5682	1.7705	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.976	C1	C2	H6	115.956
C2	C1	H7	111.367	C2	C1	H8	111.212
C2	C1	H9	111.212	C2	C3	H4	121.572
C2	C3	H5	121.892	C3	C2	H6	119.067
H4	C3	H5	116.536	H7	C1	H8	108.060
H7	C1	H9	108.060	H8	C1	H9	106.737

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B1B95/6-31G

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	-0.513
2	C	-0.085
3	C	-0.329
4	H	0.140
5	H	0.144
6	H	0.145
7	H	0.162
8	H	0.168
9	H	0.168

	x	y	z	Total
	-0.384	-0.021	0.000	0.385
CHELPG
AIM
ESP

	x	y	z
x	6.532	-0.119	0.000
y	-0.119	4.434	0.000
z	0.000	0.000	2.666

<r²>	54.913
(<r²>)^1/2	7.410

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)