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	hartrees
Energy at 0K	-117.875326
Energy at 298.15K
HF Energy	-117.875326
Nuclear repulsion energy	70.819611

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'	3251	3251	17.01	60.71	0.62	0.76
2	A'	3170	3170	10.62	130.79	0.15	0.26
3	A'	3157	3157	22.26	25.35	0.24	0.38
4	A'	3134	3134	9.61	79.30	0.73	0.85
5	A'	3042	3042	23.09	138.24	0.02	0.05
6	A'	1750	1750	11.76	15.32	0.10	0.19
7	A'	1501	1501	12.62	10.17	0.71	0.83
8	A'	1458	1458	0.64	26.03	0.55	0.71
9	A'	1410	1410	1.45	5.33	0.72	0.84
10	A'	1336	1336	0.25	17.12	0.45	0.62
11	A'	1198	1198	0.32	2.49	0.73	0.85
12	A'	950	950	4.26	0.22	0.55	0.71
13	A'	938	938	2.31	5.89	0.17	0.29
14	A'	432	432	1.03	1.37	0.40	0.58
15	A"	3107	3107	19.63	88.91	0.75	0.86
16	A"	1486	1486	6.17	13.24	0.75	0.86
17	A"	1079	1079	1.86	0.51	0.75	0.86
18	A"	1043	1043	7.86	0.23	0.75	0.86
19	A"	959	959	37.25	0.41	0.75	0.86
20	A"	596	596	9.78	9.07	0.75	0.86
21	A"	206	206	0.39	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.506	0.000
C2	0.000	0.475	0.000
C3	1.287	0.152	0.000
H4	1.611	-0.885	0.000
H5	2.064	0.908	0.000
H6	-0.281	1.527	0.000
H7	-0.769	-1.537	0.000
H8	-1.772	-0.367	0.879
H9	-1.772	-0.367	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4987	2.5079	2.7710	3.4963	2.2041	1.0935	1.0958	1.0958
C2	1.4987		1.3265	2.1086	2.1092	1.0889	2.1533	2.1502	2.1502
C3	2.5079	1.3265		1.0868	1.0846	2.0849	2.6601	3.2249	3.2249
H4	2.7710	2.1086	1.0868		1.8496	3.0656	2.4677	3.5343	3.5343
H5	3.4963	2.1092	1.0846	1.8496		2.4252	3.7420	4.1375	4.1375
H6	2.2041	1.0889	2.0849	3.0656	2.4252		3.1020	2.5662	2.5662
H7	1.0935	2.1533	2.6601	2.4677	3.7420	3.1020		1.7743	1.7743
H8	1.0958	2.1502	3.2249	3.5343	4.1375	2.5662	1.7743		1.7590
H9	1.0958	2.1502	3.2249	3.5343	4.1375	2.5662	1.7743	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.055	C1	C2	H6	115.919
C2	C1	H7	111.381	C2	C1	H8	110.989
C2	C1	H9	110.989	C2	C3	H4	121.472
C2	C3	H5	121.716	C3	C2	H6	119.026
H4	C3	H5	116.813	H7	C1	H8	108.278
H7	C1	H9	108.278	H8	C1	H9	106.754

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.460
2	C	0.003
3	C	-0.350
4	H	0.126
5	H	0.134
6	H	0.117
7	H	0.139
8	H	0.146
9	H	0.146

	x	y	z	Total
	-0.365	-0.019	0.000	0.366
CHELPG
AIM
ESP

	x	y	z
x	6.739	-0.020	0.000
y	-0.020	4.720	0.000
z	0.000	0.000	3.223

<r²>	54.748
(<r²>)^1/2	7.399

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)