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	hartrees
Energy at 0K	-117.934697
Energy at 298.15K
HF Energy	-117.934697
Nuclear repulsion energy	70.709079

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'	3206	3098	28.50	71.79	0.62	0.77
2	A'	3127	3022	7.43	164.67	0.16	0.28
3	A'	3120	3015	42.14	15.52	0.56	0.72
4	A'	3093	2988	11.89	98.70	0.70	0.82
5	A'	3017	2915	29.82	164.07	0.04	0.07
6	A'	1719	1661	12.65	14.64	0.10	0.17
7	A'	1513	1462	15.48	11.33	0.66	0.79
8	A'	1460	1410	1.02	21.77	0.57	0.72
9	A'	1423	1375	2.38	5.05	0.74	0.85
10	A'	1334	1289	0.12	18.21	0.40	0.57
11	A'	1198	1158	0.35	2.18	0.74	0.85
12	A'	956	924	3.67	0.19	0.72	0.84
13	A'	926	895	2.66	4.64	0.16	0.28
14	A'	428	414	0.95	1.60	0.43	0.60
15	A"	3059	2956	29.90	101.12	0.75	0.86
16	A"	1498	1448	8.82	11.62	0.75	0.86
17	A"	1076	1040	1.13	0.62	0.75	0.86
18	A"	1028	993	14.35	0.66	0.75	0.86
19	A"	930	898	49.03	0.98	0.75	0.86
20	A"	589	569	13.97	8.38	0.75	0.86
21	A"	205	198	0.41	1.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.506	0.000
C2	0.000	0.473	0.000
C3	1.290	0.153	0.000
H4	1.623	-0.882	0.000
H5	2.066	0.912	0.000
H6	-0.278	1.527	0.000
H7	-0.779	-1.539	0.000
H8	-1.778	-0.370	0.878
H9	-1.778	-0.370	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5003	2.5150	2.7845	3.5026	2.2069	1.0928	1.0958	1.0958
C2	1.5003		1.3295	2.1140	2.1122	1.0898	2.1580	2.1545	2.1545
C3	2.5150	1.3295		1.0871	1.0851	2.0851	2.6737	3.2340	3.2340
H4	2.7845	2.1140	1.0871		1.8481	3.0684	2.4903	3.5492	3.5492
H5	3.5026	2.1122	1.0851	1.8481		2.4236	3.7557	4.1460	4.1460
H6	2.2069	1.0898	2.0851	3.0684	2.4236		3.1067	2.5721	2.5721
H7	1.0928	2.1580	2.6737	2.4903	3.7557	3.1067		1.7709	1.7709
H8	1.0958	2.1545	3.2340	3.5492	4.1460	2.5721	1.7709		1.7558
H9	1.0958	2.1545	3.2340	3.5492	4.1460	2.5721	1.7709	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.321	C1	C2	H6	115.962
C2	C1	H7	111.684	C2	C1	H8	111.214
C2	C1	H9	111.214	C2	C3	H4	121.709
C2	C3	H5	121.698	C3	C2	H6	118.716
H4	C3	H5	116.592	H7	C1	H8	108.016
H7	C1	H9	108.016	H8	C1	H9	106.475

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.644
2	C	-0.149
3	C	-0.427
4	H	0.194
5	H	0.200
6	H	0.186
7	H	0.211
8	H	0.215
9	H	0.215

	x	y	z	Total
	-0.358	-0.016	0.000	0.358
CHELPG
AIM
ESP

	x	y	z
x	7.043	-0.038	0.000
y	-0.038	4.809	0.000
z	0.000	0.000	3.321

<r²>	55.355
(<r²>)^1/2	7.440

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)