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	hartrees
Energy at 0K	-117.954256
Energy at 298.15K
HF Energy	-117.954256
Nuclear repulsion energy	70.815189

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'	3215	3097	18.50	67.05	0.61	0.76
2	A'	3133	3018	3.41	175.83	0.14	0.25
3	A'	3127	3012	31.49	12.84	0.75	0.86
4	A'	3095	2982	10.88	94.66	0.69	0.81
5	A'	3018	2907	24.73	189.30	0.03	0.06
6	A'	1712	1649	15.07	21.94	0.08	0.14
7	A'	1498	1443	15.81	7.40	0.67	0.80
8	A'	1454	1401	0.87	22.18	0.51	0.68
9	A'	1415	1363	2.34	4.70	0.68	0.81
10	A'	1334	1285	0.04	20.10	0.34	0.51
11	A'	1194	1150	0.47	1.99	0.74	0.85
12	A'	953	918	3.40	0.35	0.58	0.73
13	A'	924	890	2.93	5.48	0.11	0.20
14	A'	429	413	0.97	1.65	0.44	0.61
15	A"	3061	2949	20.81	90.71	0.75	0.86
16	A"	1484	1429	8.72	9.57	0.75	0.86
17	A"	1075	1036	2.72	0.78	0.75	0.86
18	A"	1028	991	12.11	1.08	0.75	0.86
19	A"	947	912	52.08	1.36	0.75	0.86
20	A"	593	571	13.85	5.86	0.75	0.86
21	A"	205	197	0.62	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.505	0.000
C2	0.000	0.472	0.000
C3	1.289	0.152	0.000
H4	1.618	-0.882	0.000
H5	2.063	0.910	0.000
H6	-0.277	1.524	0.000
H7	-0.776	-1.536	0.000
H8	-1.774	-0.365	0.878
H9	-1.774	-0.365	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4981	2.5116	2.7787	3.4968	2.2032	1.0915	1.0944	1.0944
C2	1.4981		1.3282	2.1101	2.1084	1.0878	2.1530	2.1493	2.1493
C3	2.5116	1.3282		1.0852	1.0831	2.0826	2.6670	3.2279	3.2279
H4	2.7787	2.1101	1.0852		1.8466	3.0632	2.4815	3.5414	3.5414
H5	3.4968	2.1084	1.0831	1.8466		2.4193	3.7469	4.1371	4.1371
H6	2.2032	1.0878	2.0826	3.0632	2.4193		3.1004	2.5653	2.5653
H7	1.0915	2.1530	2.6670	2.4815	3.7469	3.1004		1.7708	1.7708
H8	1.0944	2.1493	3.2279	3.5414	4.1371	2.5653	1.7708		1.7553
H9	1.0944	2.1493	3.2279	3.5414	4.1371	2.5653	1.7708	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.302	C1	C2	H6	115.955
C2	C1	H7	111.524	C2	C1	H8	111.040
C2	C1	H9	111.040	C2	C3	H4	121.607
C2	C3	H5	121.615	C3	C2	H6	118.743
H4	C3	H5	116.779	H7	C1	H8	108.211
H7	C1	H9	108.211	H8	C1	H9	106.626

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/TZVP

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	-0.367
2	C	-0.070
3	C	-0.269
4	H	0.109
5	H	0.109
6	H	0.123
7	H	0.119
8	H	0.123
9	H	0.123

	x	y	z	Total
	-0.408	-0.038	0.000	0.410
CHELPG
AIM
ESP

	x	y	z
x	7.450	-0.076	0.000
y	-0.076	5.041	0.000
z	0.000	0.000	4.003

<r²>	55.293
(<r²>)^1/2	7.436

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)