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	hartrees
Energy at 0K	-117.891374
Energy at 298.15K
HF Energy	-117.891374
Nuclear repulsion energy	70.127763

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	3130	37.30	52.51	0.61	0.75
2	A'	3162	3040	20.24	123.24	0.12	0.21
3	A'	3147	3025	36.89	30.98	0.27	0.43
4	A'	3129	3008	7.71	79.19	0.70	0.82
5	A'	3026	2909	30.58	171.39	0.02	0.05
6	A'	1705	1639	15.47	18.03	0.08	0.14
7	A'	1518	1459	22.52	12.55	0.67	0.80
8	A'	1467	1410	2.00	21.34	0.55	0.71
9	A'	1437	1381	10.22	4.68	0.74	0.85
10	A'	1330	1279	0.03	17.65	0.53	0.69
11	A'	1206	1159	2.14	4.96	0.73	0.85
12	A'	961	924	7.43	0.89	0.36	0.53
13	A'	933	896	2.41	8.34	0.22	0.36
14	A'	424	408	1.04	2.03	0.50	0.66
15	A"	3095	2976	37.45	77.82	0.75	0.86
16	A"	1507	1449	14.97	11.55	0.75	0.86
17	A"	1087	1045	0.02	3.59	0.75	0.86
18	A"	1034	994	18.46	0.97	0.75	0.86
19	A"	984	946	88.56	4.29	0.75	0.86
20	A"	594	571	19.69	7.60	0.75	0.86
21	A"	194	187	0.73	1.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.152	-0.501	0.000
C2	0.000	0.478	0.000
C3	1.307	0.142	0.000
H4	1.630	-0.898	0.000
H5	2.090	0.898	0.000
H6	-0.270	1.537	0.000
H7	-0.797	-1.538	0.000
H8	-1.791	-0.357	0.884
H9	-1.791	-0.357	-0.884

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5122	2.5425	2.8109	3.5313	2.2206	1.0965	1.0998	1.0998
C2	1.5122		1.3499	2.1334	2.1318	1.0927	2.1683	2.1647	2.1647
C3	2.5425	1.3499		1.0891	1.0879	2.1057	2.6932	3.2605	3.2605
H4	2.8109	2.1334	1.0891		1.8537	3.0887	2.5105	3.5750	3.5750
H5	3.5313	2.1318	1.0879	1.8537		2.4452	3.7777	4.1735	4.1735
H6	2.2206	1.0927	2.1057	3.0887	2.4452		3.1200	2.5845	2.5845
H7	1.0965	2.1683	2.6932	2.5105	3.7777	3.1200		1.7791	1.7791
H8	1.0998	2.1647	3.2605	3.5750	4.1735	2.5845	1.7791		1.7672
H9	1.0998	2.1647	3.2605	3.5750	4.1735	2.5845	1.7791	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.241	C1	C2	H6	116.034
C2	C1	H7	111.446	C2	C1	H8	110.956
C2	C1	H9	110.956	C2	C3	H4	121.655
C2	C3	H5	121.593	C3	C2	H6	118.725
H4	C3	H5	116.753	H7	C1	H8	108.201
H7	C1	H9	108.201	H8	C1	H9	106.910

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/SDD

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	-0.674
2	C	-0.018
3	C	-0.537
4	H	0.207
5	H	0.205
6	H	0.195
7	H	0.208
8	H	0.207
9	H	0.207

	x	y	z	Total
	-0.467	-0.025	0.000	0.468
CHELPG
AIM
ESP

	x	y	z
x	6.664	-0.166	0.000
y	-0.166	4.237	0.000
z	0.000	0.000	2.905

<r²>	55.788
(<r²>)^1/2	7.469

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)