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	hartrees
Energy at 0K	-117.873279
Energy at 298.15K
HF Energy	-117.873279
Nuclear repulsion energy	70.776694

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'	3237	3112	16.38	61.26	0.63	0.77
2	A'	3154	3032	7.13	137.98	0.12	0.21
3	A'	3144	3023	27.52	14.65	0.42	0.59
4	A'	3123	3003	5.92	88.60	0.70	0.82
5	A'	3029	2912	22.76	147.08	0.03	0.06
6	A'	1728	1661	11.68	14.50	0.10	0.18
7	A'	1487	1429	12.09	10.66	0.70	0.83
8	A'	1443	1388	0.66	26.96	0.54	0.70
9	A'	1396	1342	1.28	6.68	0.67	0.81
10	A'	1323	1272	0.28	17.10	0.45	0.62
11	A'	1188	1142	0.34	2.31	0.74	0.85
12	A'	939	902	6.78	1.84	0.25	0.40
13	A'	934	898	0.27	3.76	0.15	0.26
14	A'	419	403	1.07	1.35	0.41	0.58
15	A"	3089	2969	18.39	91.38	0.75	0.86
16	A"	1473	1416	5.90	13.15	0.75	0.86
17	A"	1065	1024	1.73	0.40	0.75	0.86
18	A"	1035	995	8.14	0.22	0.75	0.86
19	A"	941	905	35.74	0.36	0.75	0.86
20	A"	590	568	9.73	8.86	0.75	0.86
21	A"	212	204	0.45	1.65	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.502	0.000
C2	0.000	0.473	0.000
C3	1.289	0.148	0.000
H4	1.615	-0.889	0.000
H5	2.069	0.904	0.000
H6	-0.278	1.527	0.000
H7	-0.776	-1.535	0.000
H8	-1.777	-0.362	0.879
H9	-1.777	-0.362	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4959	2.5097	2.7767	3.4983	2.2024	1.0939	1.0971	1.0971
C2	1.4959		1.3292	2.1123	2.1131	1.0902	2.1528	2.1508	2.1508
C3	2.5097	1.3292		1.0874	1.0855	2.0869	2.6646	3.2298	3.2298
H4	2.7767	2.1123	1.0874		1.8494	3.0690	2.4767	3.5427	3.5427
H5	3.4983	2.1131	1.0855	1.8494		2.4278	3.7472	4.1426	4.1426
H6	2.2024	1.0902	2.0869	3.0690	2.4278		3.1025	2.5666	2.5666
H7	1.0939	2.1528	2.6646	2.4767	3.7472	3.1025		1.7745	1.7745
H8	1.0971	2.1508	3.2298	3.5427	4.1426	2.5666	1.7745		1.7576
H9	1.0971	2.1508	3.2298	3.5427	4.1426	2.5666	1.7745	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.224	C1	C2	H6	115.890
C2	C1	H7	111.513	C2	C1	H8	111.154
C2	C1	H9	111.154	C2	C3	H4	121.546
C2	C3	H5	121.787	C3	C2	H6	118.886
H4	C3	H5	116.667	H7	C1	H8	108.179
H7	C1	H9	108.179	H8	C1	H9	106.459

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3PW91/6-31G(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	-0.476
2	C	0.008
3	C	-0.353
4	H	0.128
5	H	0.134
6	H	0.115
7	H	0.144
8	H	0.150
9	H	0.150

	x	y	z	Total
	-0.377	-0.027	0.000	0.378
CHELPG
AIM
ESP

	x	y	z
x	6.782	0.012	0.000
y	0.012	4.734	0.000
z	0.000	0.000	3.228

<r²>	54.808
(<r²>)^1/2	7.403

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)