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	hartrees
Energy at 0K	-117.897091
Energy at 298.15K
HF Energy	-117.897091
Nuclear repulsion energy	70.888667

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'	3239	3092	24.48	66.71	0.63	0.77
2	A'	3159	3015	15.16	132.01	0.15	0.27
3	A'	3149	3006	32.79	36.24	0.26	0.41
4	A'	3130	2987	7.66	98.13	0.71	0.83
5	A'	3045	2906	27.76	161.27	0.03	0.06
6	A'	1741	1662	13.45	17.32	0.11	0.20
7	A'	1514	1445	17.37	10.96	0.65	0.79
8	A'	1463	1396	1.16	20.96	0.58	0.74
9	A'	1422	1357	3.14	4.71	0.75	0.86
10	A'	1337	1276	0.11	17.17	0.40	0.57
11	A'	1204	1150	0.44	1.86	0.75	0.86
12	A'	954	910	4.66	0.24	0.60	0.75
13	A'	943	900	2.52	4.65	0.16	0.28
14	A'	426	407	0.97	1.58	0.45	0.62
15	A"	3099	2957	25.26	95.93	0.75	0.86
16	A"	1500	1432	9.96	11.08	0.75	0.86
17	A"	1077	1028	1.35	0.75	0.75	0.86
18	A"	1035	988	14.90	0.70	0.75	0.86
19	A"	937	894	51.76	1.28	0.75	0.86
20	A"	592	565	15.05	7.95	0.75	0.86
21	A"	206	196	0.50	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.500	0.000
C2	0.000	0.472	0.000
C3	1.287	0.148	0.000
H4	1.613	-0.889	0.000
H5	2.064	0.903	0.000
H6	-0.273	1.526	0.000
H7	-0.779	-1.533	0.000
H8	-1.773	-0.361	0.877
H9	-1.773	-0.361	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4933	2.5057	2.7743	3.4924	2.2013	1.0915	1.0945	1.0945
C2	1.4933		1.3273	2.1105	2.1090	1.0889	2.1505	2.1468	2.1468
C3	2.5057	1.3273		1.0863	1.0843	2.0819	2.6629	3.2240	3.2240
H4	2.7743	2.1105	1.0863		1.8478	3.0642	2.4775	3.5380	3.5380
H5	3.4924	2.1090	1.0843	1.8478		2.4191	3.7441	4.1350	4.1350
H6	2.2013	1.0889	2.0819	3.0642	2.4191		3.1001	2.5656	2.5656
H7	1.0915	2.1505	2.6629	2.4775	3.7441	3.1001		1.7691	1.7691
H8	1.0945	2.1468	3.2240	3.5380	4.1350	2.5656	1.7691		1.7540
H9	1.0945	2.1468	3.2240	3.5380	4.1350	2.5656	1.7691	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.234	C1	C2	H6	116.090
C2	C1	H7	111.661	C2	C1	H8	111.174
C2	C1	H9	111.174	C2	C3	H4	121.633
C2	C3	H5	121.658	C3	C2	H6	118.676
H4	C3	H5	116.709	H7	C1	H8	108.055
H7	C1	H9	108.055	H8	C1	H9	106.507

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: mPW1PW91/6-311G*

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	-0.685
2	C	-0.176
3	C	-0.449
4	H	0.208
5	H	0.215
6	H	0.199
7	H	0.226
8	H	0.231
9	H	0.231

	x	y	z	Total
	-0.370	-0.026	0.000	0.371
CHELPG
AIM
ESP

	x	y	z
x	6.981	-0.053	0.000
y	-0.053	4.736	0.000
z	0.000	0.000	3.298

<r²>	54.934
(<r²>)^1/2	7.412

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)