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	hartrees
Energy at 0K	-20.525725
Energy at 298.15K	-20.531226
HF Energy	-20.525725
Nuclear repulsion energy	40.034395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3144	27.90
2	A'	3059	3059	27.57
3	A'	3050	3050	31.14
4	A'	3038	3038	0.77
5	A'	2947	2947	30.00
6	A'	1646	1646	14.79
7	A'	1455	1455	15.29
8	A'	1399	1399	1.88
9	A'	1361	1361	1.96
10	A'	1270	1270	0.12
11	A'	1147	1147	0.41
12	A'	906	906	5.51
13	A'	901	901	1.37
14	A'	405	405	1.01
15	A"	3006	3006	26.58
16	A"	1442	1442	9.53
17	A"	1020	1020	1.72
18	A"	982	982	17.51
19	A"	873	873	50.77
20	A"	560	560	14.27
21	A"	200	200	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-1.151	-0.501	0.000
C2	0.000	0.480	0.000
C3	1.307	0.140	0.000
H4	1.627	-0.911	0.000
H5	2.099	0.900	0.000
H6	-0.270	1.549	0.000
H7	-0.794	-1.545	0.000
H8	-1.798	-0.356	0.887
H9	-1.798	-0.356	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5123	2.5406	2.8085	3.5390	2.2307	1.1038	1.1072	1.1072
C2	1.5123		1.3505	2.1407	2.1403	1.1020	2.1754	2.1721	2.1721
C3	2.5406	1.3505		1.0991	1.0971	2.1139	2.6939	3.2671	3.2671
H4	2.8085	2.1407	1.0991		1.8714	3.1060	2.5030	3.5813	3.5813
H5	3.5390	2.1403	1.0971	1.8714		2.4556	3.7879	4.1890	4.1890
H6	2.2307	1.1020	2.1139	3.1060	2.4556		3.1378	2.5980	2.5980
H7	1.1038	2.1754	2.6939	2.5030	3.7879	3.1378		1.7911	1.7911
H8	1.1072	2.1721	3.2671	3.5813	4.1890	2.5980	1.7911		1.7740
H9	1.1072	2.1721	3.2671	3.5813	4.1890	2.5980	1.7911	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.012	C1	C2	H6	116.260
C2	C1	H7	111.554	C2	C1	H8	111.092
C2	C1	H9	111.092	C2	C3	H4	121.491
C2	C3	H5	121.624	C3	C2	H6	118.728
H4	C3	H5	116.885	H7	C1	H8	108.210
H7	C1	H9	108.210	H8	C1	H9	106.483

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBEultrafine/CEP-121G*

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	-0.627
2	C	0.052
3	C	-0.455
4	H	0.161
5	H	0.158
6	H	0.161
7	H	0.184
8	H	0.183
9	H	0.183

	x	y	z	Total
	-0.421	-0.032	0.000	0.422
CHELPG
AIM
ESP

	x	y	z
x	7.553	-0.050	0.000
y	-0.050	5.171	0.000
z	0.000	0.000	3.651

<r²>	49.072
(<r²>)^1/2	7.005

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBEultrafine/CEP-121G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)