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	hartrees
Energy at 0K	-117.834955
Energy at 298.15K
HF Energy	-117.668674
Nuclear repulsion energy	70.916659

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'	3246	3246	15.46	62.39	0.61	0.76
2	A'	3163	3163	8.35	158.23	0.14	0.25
3	A'	3155	3155	21.36	28.00	0.25	0.40
4	A'	3127	3127	10.02	82.94	0.71	0.83
5	A'	3045	3045	22.54	185.63	0.02	0.05
6	A'	1709	1709	13.32	18.22	0.06	0.12
7	A'	1508	1508	14.49	5.98	0.64	0.78
8	A'	1464	1464	0.90	18.20	0.50	0.66
9	A'	1419	1419	1.71	2.44	0.72	0.84
10	A'	1335	1335	0.06	18.58	0.32	0.48
11	A'	1201	1201	0.26	1.45	0.74	0.85
12	A'	954	954	3.01	0.15	0.75	0.86
13	A'	934	934	2.94	6.60	0.09	0.17
14	A'	426	426	0.98	1.68	0.41	0.58
15	A"	3097	3097	17.38	81.71	0.75	0.86
16	A"	1493	1493	6.69	6.64	0.75	0.86
17	A"	1079	1079	3.07	0.75	0.75	0.86
18	A"	1033	1033	12.38	0.62	0.75	0.86
19	A"	947	947	45.04	1.66	0.75	0.86
20	A"	594	594	12.27	3.62	0.75	0.86
21	A"	207	207	0.44	0.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.500	0.000
C2	0.000	0.475	0.000
C3	1.288	0.144	0.000
H4	1.603	-0.891	0.000
H5	2.064	0.895	0.000
H6	-0.268	1.526	0.000
H7	-0.774	-1.527	0.000
H8	-1.771	-0.359	0.876
H9	-1.771	-0.359	-0.876

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4962	2.5072	2.7662	3.4901	2.2033	1.0887	1.0912	1.0912
C2	1.4962		1.3299	2.1064	2.1064	1.0846	2.1463	2.1444	2.1444
C3	2.5072	1.3299		1.0821	1.0801	2.0813	2.6542	3.2212	3.2212
H4	2.7662	2.1064	1.0821		1.8450	3.0570	2.4610	3.5261	3.5261
H5	3.4901	2.1064	1.0801	1.8450		2.4160	3.7314	4.1287	4.1287
H6	2.2033	1.0846	2.0813	3.0570	2.4160		3.0944	2.5649	2.5649
H7	1.0887	2.1463	2.6542	2.4610	3.7314	3.0944		1.7671	1.7671
H8	1.0912	2.1444	3.2212	3.5261	4.1287	2.5649	1.7671		1.7516
H9	1.0912	2.1444	3.2212	3.5261	4.1287	2.5649	1.7671	1.7516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.938	C1	C2	H6	116.331
C2	C1	H7	111.295	C2	C1	H8	110.986
C2	C1	H9	110.986	C2	C3	H4	121.345
C2	C3	H5	121.512	C3	C2	H6	118.731
H4	C3	H5	117.143	H7	C1	H8	108.321
H7	C1	H9	108.321	H8	C1	H9	106.765

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.196
2	C	-0.102
3	C	-0.205
4	H	0.075
5	H	0.092
6	H	0.087
7	H	0.076
8	H	0.086
9	H	0.086

	x	y	z	Total
	-0.388	-0.040	0.000	0.390
CHELPG
AIM
ESP

	x	y	z
x	7.381	-0.007	-0.001
y	-0.007	5.188	0.000
z	-0.001	0.000	4.213

<r²>	55.125
(<r²>)^1/2	7.425

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)