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	hartrees
Energy at 0K	-117.776865
Energy at 298.15K
HF Energy	-117.776865
Nuclear repulsion energy	70.537998

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'	3144	3144	15.83	72.99	0.59	0.74
2	A'	3060	3060	4.16	185.74	0.10	0.18
3	A'	3055	3055	30.60	11.15	0.51	0.67
4	A'	3033	3033	4.91	107.69	0.64	0.78
5	A'	2951	2951	22.72	234.14	0.03	0.05
6	A'	1659	1659	17.52	36.54	0.04	0.09
7	A'	1439	1439	16.26	4.35	0.52	0.68
8	A'	1397	1397	1.16	22.38	0.39	0.56
9	A'	1350	1350	2.88	3.43	0.59	0.74
10	A'	1283	1283	0.07	19.53	0.28	0.44
11	A'	1153	1153	0.33	0.67	0.67	0.80
12	A'	912	912	5.03	0.46	0.38	0.55
13	A'	910	910	2.54	5.66	0.03	0.07
14	A'	410	410	1.09	2.06	0.32	0.49
15	A"	3000	3000	13.72	92.71	0.75	0.86
16	A"	1423	1423	7.34	4.37	0.75	0.86
17	A"	1028	1028	2.61	0.72	0.75	0.86
18	A"	992	992	12.05	0.51	0.75	0.86
19	A"	901	901	43.29	2.15	0.75	0.86
20	A"	572	572	12.85	1.11	0.75	0.86
21	A"	203	203	0.57	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.140	-0.498	0.000
C2	0.000	0.474	0.000
C3	1.294	0.142	0.000
H4	1.613	-0.903	0.000
H5	2.078	0.900	0.000
H6	-0.270	1.535	0.000
H7	-0.783	-1.536	0.000
H8	-1.783	-0.353	0.882
H9	-1.783	-0.353	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4974	2.5163	2.7827	3.5080	2.2111	1.0984	1.1014	1.1014
C2	1.4974		1.3360	2.1211	2.1213	1.0954	2.1572	2.1547	2.1547
C3	2.5163	1.3360		1.0927	1.0903	2.0950	2.6702	3.2395	3.2395
H4	2.7827	2.1211	1.0927		1.8617	3.0813	2.4783	3.5523	3.5523
H5	3.5080	2.1213	1.0903	1.8617		2.4329	3.7575	4.1545	4.1545
H6	2.2111	1.0954	2.0950	3.0813	2.4329		3.1143	2.5759	2.5759
H7	1.0984	2.1572	2.6702	2.4783	3.7575	3.1143		1.7830	1.7830
H8	1.1014	2.1547	3.2395	3.5523	4.1545	2.5759	1.7830		1.7639
H9	1.1014	2.1547	3.2395	3.5523	4.1545	2.5759	1.7830	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.169	C1	C2	H6	116.166
C2	C1	H7	111.483	C2	C1	H8	111.095
C2	C1	H9	111.095	C2	C3	H4	121.374
C2	C3	H5	121.590	C3	C2	H6	118.665
H4	C3	H5	117.036	H7	C1	H8	108.288
H7	C1	H9	108.288	H8	C1	H9	106.396

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

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	-0.182
2	C	0.050
3	C	-1.683
4	H	0.428
5	H	0.358
6	H	0.411
7	H	0.267
8	H	0.176
9	H	0.176

	x	y	z	Total
	-0.445	-0.058	0.000	0.449
CHELPG
AIM
ESP

	x	y	z
x	8.013	0.135	0.000
y	0.135	5.848	0.000
z	0.000	0.000	4.965

<r²>	55.577
(<r²>)^1/2	7.455

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)