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	hartrees
Energy at 0K	-117.870107
Energy at 298.15K
HF Energy	-117.870107
Nuclear repulsion energy	70.546659

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'	3256	3102	15.01	71.02	0.63	0.77
2	A'	3168	3018	13.73	134.15	0.13	0.23
3	A'	3153	3004	21.93	47.58	0.22	0.36
4	A'	3141	2992	4.61	95.86	0.74	0.85
5	A'	3042	2898	24.80	167.12	0.02	0.04
6	A'	1751	1668	13.58	19.46	0.14	0.25
7	A'	1474	1404	14.58	8.84	0.69	0.82
8	A'	1437	1369	0.54	25.12	0.60	0.75
9	A'	1393	1327	1.12	4.27	0.75	0.86
10	A'	1323	1260	0.19	17.65	0.44	0.62
11	A'	1191	1134	0.51	1.78	0.71	0.83
12	A'	945	900	5.80	0.37	0.35	0.52
13	A'	941	897	1.99	5.40	0.17	0.29
14	A'	432	411	0.99	1.71	0.46	0.63
15	A"	3115	2967	17.34	102.69	0.75	0.86
16	A"	1460	1391	7.56	12.42	0.75	0.86
17	A"	1067	1016	1.65	1.09	0.75	0.86
18	A"	1031	982	9.29	0.30	0.75	0.86
19	A"	946	901	37.96	0.97	0.75	0.86
20	A"	593	564	11.16	9.67	0.75	0.86
21	A"	206	196	0.57	2.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.502	0.000
C2	0.000	0.475	0.000
C3	1.292	0.146	0.000
H4	1.613	-0.900	0.000
H5	2.074	0.909	0.000
H6	-0.274	1.536	0.000
H7	-0.777	-1.541	0.000
H8	-1.780	-0.358	0.885
H9	-1.780	-0.358	-0.885

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4992	2.5140	2.7791	3.5074	2.2136	1.1001	1.1024	1.1024
C2	1.4992		1.3327	2.1193	2.1186	1.0967	2.1602	2.1548	2.1548
C3	2.5140	1.3327		1.0946	1.0923	2.0938	2.6693	3.2355	3.2355
H4	2.7791	2.1193	1.0946		1.8667	3.0818	2.4741	3.5474	3.5474
H5	3.5074	2.1186	1.0923	1.8667		2.4303	3.7586	4.1516	4.1516
H6	2.2136	1.0967	2.0938	3.0818	2.4303		3.1184	2.5767	2.5767
H7	1.1001	2.1602	2.6693	2.4741	3.7586	3.1184		1.7851	1.7851
H8	1.1024	2.1548	3.2355	3.5474	4.1516	2.5767	1.7851		1.7692
H9	1.1024	2.1548	3.2355	3.5474	4.1516	2.5767	1.7851	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.090	C1	C2	H6	116.168
C2	C1	H7	111.501	C2	C1	H8	110.928
C2	C1	H9	110.928	C2	C3	H4	121.337
C2	C3	H5	121.460	C3	C2	H6	118.742
H4	C3	H5	117.203	H7	C1	H8	108.290
H7	C1	H9	108.290	H8	C1	H9	106.728

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.039
2	C	-0.157
3	C	-0.040
4	H	0.031
5	H	0.040
6	H	0.017
7	H	0.039
8	H	0.054
9	H	0.054

	x	y	z	Total
	-0.404	-0.033	0.000	0.406
CHELPG
AIM
ESP

	x	y	z
x	6.967	-0.054	0.000
y	-0.054	4.808	0.000
z	0.000	0.000	3.131

<r²>	55.189
(<r²>)^1/2	7.429

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)