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	hartrees
Energy at 0K	-117.125049
Energy at 298.15K
HF Energy	-117.125049
Nuclear repulsion energy	71.271152

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'	3354	3048	21.61	59.52	0.61	0.76
2	A'	3282	2981	6.83	153.77	0.17	0.29
3	A'	3270	2971	27.33	21.66	0.32	0.49
4	A'	3227	2932	19.29	67.39	0.71	0.83
5	A'	3152	2864	33.27	190.92	0.03	0.05
6	A'	1841	1672	18.33	61.32	0.06	0.10
7	A'	1611	1463	14.22	3.27	0.60	0.75
8	A'	1571	1427	0.66	17.52	0.42	0.59
9	A'	1529	1389	0.92	1.75	0.38	0.55
10	A'	1430	1299	0.03	30.69	0.23	0.37
11	A'	1286	1168	0.29	1.60	0.75	0.86
12	A'	1021	928	2.73	0.05	0.69	0.81
13	A'	974	885	2.21	11.69	0.06	0.11
14	A'	455	414	1.16	2.34	0.35	0.51
15	A"	3194	2902	29.46	80.35	0.75	0.86
16	A"	1597	1451	6.36	4.01	0.75	0.86
17	A"	1179	1071	5.58	2.60	0.75	0.86
18	A"	1116	1014	7.45	0.91	0.75	0.86
19	A"	1064	967	61.70	5.26	0.75	0.86
20	A"	642	583	12.87	1.21	0.75	0.86
21	A"	220	200	0.40	0.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.128	-0.516	0.000
C2	0.000	0.471	0.000
C3	1.279	0.164	0.000
H4	1.614	-0.857	0.000
H5	2.037	0.924	0.000
H6	-0.282	1.511	0.000
H7	-0.761	-1.534	0.000
H8	-1.758	-0.379	0.872
H9	-1.758	-0.379	-0.872

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4987	2.5005	2.7632	3.4765	2.1958	1.0818	1.0846	1.0846
C2	1.4987		1.3152	2.0908	2.0865	1.0771	2.1451	2.1386	2.1386
C3	2.5005	1.3152		1.0749	1.0733	2.0618	2.6544	3.2055	3.2055
H4	2.7632	2.0908	1.0749		1.8303	3.0340	2.4705	3.5156	3.5156
H5	3.4765	2.0865	1.0733	1.8303		2.3925	3.7244	4.1057	4.1057
H6	2.1958	1.0771	2.0618	3.0340	2.3925		3.0822	2.5513	2.5513
H7	1.0818	2.1451	2.6544	2.4705	3.7244	3.0822		1.7567	1.7567
H8	1.0846	2.1386	3.2055	3.5156	4.1057	2.5513	1.7567		1.7445
H9	1.0846	2.1386	3.2055	3.5156	4.1057	2.5513	1.7567	1.7445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.278	C1	C2	H6	116.003
C2	C1	H7	111.430	C2	C1	H8	110.736
C2	C1	H9	110.736	C2	C3	H4	121.712
C2	C3	H5	121.422	C3	C2	H6	118.718
H4	C3	H5	116.866	H7	C1	H8	108.361
H7	C1	H9	108.361	H8	C1	H9	107.069

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: HF/aug-cc-pVQZ

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	-0.635
2	C	-0.384
3	C	-0.927
4	H	0.396
5	H	0.358
6	H	0.477
7	H	0.261
8	H	0.227
9	H	0.227

	x	y	z	Total
	-0.404	-0.052	0.000	0.408
CHELPG
AIM
ESP

	x	y	z
x	7.410	-0.003	0.000
y	-0.003	5.213	0.000
z	0.000	0.000	4.650

<r²>	54.761
(<r²>)^1/2	7.400

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)