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	hartrees
Energy at 0K	-20.532762
Energy at 298.15K	-20.538376
HF Energy	-20.532762
Nuclear repulsion energy	39.966138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3118	49.73
2	A'	3200	3040	29.88
3	A'	3180	3021	50.81
4	A'	3171	3012	0.73
5	A'	3063	2910	40.85
6	A'	1732	1645	13.63
7	A'	1515	1439	21.89
8	A'	1467	1394	1.97
9	A'	1436	1364	6.80
10	A'	1337	1270	0.02
11	A'	1213	1152	1.66
12	A'	958	910	8.91
13	A'	943	895	0.55
14	A'	422	401	1.00
15	A"	3140	2982	48.73
16	A"	1506	1430	16.46
17	A"	1089	1035	1.35
18	A"	1039	987	24.64
19	A"	985	936	93.64
20	A"	601	571	22.98
21	A"	191	182	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.160	-0.491	0.000
C2	0.000	0.489	0.000
C3	1.315	0.122	0.000
H4	1.621	-0.927	0.000
H5	2.112	0.872	0.000
H6	-0.256	1.553	0.000
H7	-0.808	-1.533	0.000
H8	-1.800	-0.344	0.886
H9	-1.800	-0.344	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5181	2.5494	2.8143	3.5438	2.2351	1.0993	1.1034	1.1034
C2	1.5181		1.3650	2.1521	2.1462	1.0951	2.1772	2.1723	2.1723
C3	2.5494	1.3650		1.0931	1.0938	2.1252	2.6923	3.2720	3.2720
H4	2.8143	2.1521	1.0931		1.8647	3.1106	2.5035	3.5816	3.5816
H5	3.5438	2.1462	1.0938	1.8647		2.4642	3.7828	4.1911	4.1911
H6	2.2351	1.0951	2.1252	3.1106	2.4642		3.1351	2.6016	2.6016
H7	1.0993	2.1772	2.6923	2.5035	3.7828	3.1351		1.7839	1.7839
H8	1.1034	2.1723	3.2720	3.5816	4.1911	2.6016	1.7839		1.7729
H9	1.1034	2.1723	3.2720	3.5816	4.1911	2.6016	1.7839	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.237	C1	C2	H6	116.660
C2	C1	H7	111.568	C2	C1	H8	110.933
C2	C1	H9	110.933	C2	C3	H4	121.811
C2	C3	H5	121.189	C3	C2	H6	119.103
H4	C3	H5	117.000	H7	C1	H8	108.164
H7	C1	H9	108.164	H8	C1	H9	106.900

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: mPW1PW91/CEP-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	-0.552
2	C	-0.059
3	C	-0.491
4	H	0.222
5	H	0.160
6	H	0.247
7	H	0.174
8	H	0.148
9	H	0.148

	x	y	z	Total
	-0.456	-0.032	0.000	0.457
CHELPG
AIM
ESP

	x	y	z
x	6.776	-0.205	0.000
y	-0.205	4.139	0.000
z	0.000	0.000	2.973

<r²>	48.941
(<r²>)^1/2	6.996

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: mPW1PW91/CEP-31G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)