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	hartrees
Energy at 0K	-117.796089
Energy at 298.15K
HF Energy	-117.796089
Nuclear repulsion energy	70.998148

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'	3232	3232	13.74	65.30	0.60	0.75
2	A'	3149	3149	8.93	151.45	0.11	0.20
3	A'	3141	3141	20.85	33.19	0.17	0.29
4	A'	3120	3120	5.70	91.77	0.67	0.80
5	A'	3034	3034	21.28	215.09	0.02	0.05
6	A'	1726	1726	17.39	41.29	0.05	0.09
7	A'	1484	1484	17.24	3.99	0.53	0.70
8	A'	1444	1444	0.89	19.78	0.41	0.58
9	A'	1397	1397	2.83	1.94	0.74	0.85
10	A'	1324	1324	0.05	19.89	0.27	0.43
11	A'	1192	1192	0.28	0.81	0.61	0.76
12	A'	941	941	5.62	0.54	0.20	0.34
13	A'	939	939	1.87	6.39	0.04	0.08
14	A'	422	422	1.11	2.00	0.33	0.50
15	A"	3089	3089	13.60	84.35	0.75	0.86
16	A"	1469	1469	7.83	4.11	0.75	0.86
17	A"	1069	1069	3.33	1.11	0.75	0.86
18	A"	1029	1029	10.68	0.50	0.75	0.86
19	A"	948	948	47.88	2.57	0.75	0.86
20	A"	593	593	13.21	1.08	0.75	0.86
21	A"	209	209	0.53	0.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.132	-0.498	0.000
C2	0.000	0.472	0.000
C3	1.285	0.144	0.000
H4	1.603	-0.894	0.000
H5	2.062	0.899	0.000
H6	-0.270	1.526	0.000
H7	-0.773	-1.528	0.000
H8	-1.770	-0.356	0.877
H9	-1.770	-0.356	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4904	2.5002	2.7630	3.4856	2.1996	1.0910	1.0939	1.0939
C2	1.4904		1.3259	2.1056	2.1056	1.0879	2.1444	2.1419	2.1419
C3	2.5002	1.3259		1.0854	1.0832	2.0797	2.6516	3.2173	3.2173
H4	2.7630	2.1056	1.0854		1.8500	3.0594	2.4592	3.5263	3.5263
H5	3.4856	2.1056	1.0832	1.8500		2.4146	3.7318	4.1265	4.1265
H6	2.1996	1.0879	2.0797	3.0594	2.4146		3.0953	2.5616	2.5616
H7	1.0910	2.1444	2.6516	2.4592	3.7318	3.0953		1.7712	1.7712
H8	1.0939	2.1419	3.2173	3.5263	4.1265	2.5616	1.7712		1.7538
H9	1.0939	2.1419	3.2173	3.5263	4.1265	2.5616	1.7712	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.090	C1	C2	H6	116.240
C2	C1	H7	111.404	C2	C1	H8	111.027
C2	C1	H9	111.027	C2	C3	H4	121.360
C2	C3	H5	121.540	C3	C2	H6	118.670
H4	C3	H5	117.100	H7	C1	H8	108.316
H7	C1	H9	108.316	H8	C1	H9	106.572

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBE1PBE/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	-0.347
2	C	0.110
3	C	-1.878
4	H	0.472
5	H	0.391
6	H	0.474
7	H	0.313
8	H	0.232
9	H	0.232

	x	y	z	Total
	-0.429	-0.055	0.000	0.432
CHELPG
AIM
ESP

	x	y	z
x	7.669	0.086	0.000
y	0.086	5.561	0.000
z	0.000	0.000	4.773

<r²>	54.868
(<r²>)^1/2	7.407

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)