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	hartrees
Energy at 0K	-117.907559
Energy at 298.15K
HF Energy	-117.907559
Nuclear repulsion energy	70.582223

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'	3235	3106	23.63	64.89	0.63	0.77
2	A'	3156	3031	3.87	138.79	0.12	0.22
3	A'	3144	3020	38.07	21.36	0.46	0.63
4	A'	3116	2992	10.56	85.28	0.70	0.83
5	A'	3032	2912	27.14	146.50	0.04	0.07
6	A'	1738	1669	9.76	11.63	0.09	0.17
7	A'	1524	1464	10.05	15.82	0.72	0.83
8	A'	1473	1415	0.78	27.75	0.54	0.70
9	A'	1436	1379	0.81	8.32	0.71	0.83
10	A'	1339	1286	0.32	18.69	0.47	0.64
11	A'	1204	1156	0.33	3.86	0.75	0.86
12	A'	957	919	4.13	0.38	0.54	0.70
13	A'	933	896	1.83	5.02	0.22	0.36
14	A'	425	408	0.96	1.26	0.41	0.58
15	A"	3079	2957	27.06	98.62	0.75	0.86
16	A"	1510	1450	6.09	17.44	0.75	0.86
17	A"	1082	1039	0.46	0.44	0.75	0.86
18	A"	1035	994	10.33	0.42	0.75	0.86
19	A"	936	898	38.58	0.39	0.75	0.86
20	A"	589	566	9.84	13.38	0.75	0.86
21	A"	211	203	0.46	2.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.504	0.000
C2	0.000	0.475	0.000
C3	1.293	0.149	0.000
H4	1.619	-0.889	0.000
H5	2.074	0.905	0.000
H6	-0.277	1.531	0.000
H7	-0.778	-1.538	0.000
H8	-1.781	-0.367	0.881
H9	-1.781	-0.367	-0.881

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5022	2.5183	2.7852	3.5083	2.2098	1.0953	1.0985	1.0985
C2	1.5022		1.3335	2.1175	2.1179	1.0912	2.1588	2.1579	2.1579
C3	2.5183	1.3335		1.0885	1.0867	2.0912	2.6719	3.2391	3.2391
H4	2.7852	2.1175	1.0885		1.8509	3.0744	2.4842	3.5514	3.5514
H5	3.5083	2.1179	1.0867	1.8509		2.4327	3.7558	4.1537	4.1537
H6	2.2098	1.0912	2.0912	3.0744	2.4327		3.1096	2.5762	2.5762
H7	1.0953	2.1588	2.6719	2.4842	3.7558	3.1096		1.7760	1.7760
H8	1.0985	2.1579	3.2391	3.5514	4.1537	2.5762	1.7760		1.7611
H9	1.0985	2.1579	3.2391	3.5514	4.1537	2.5762	1.7760	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.164	C1	C2	H6	115.978
C2	C1	H7	111.466	C2	C1	H8	111.197
C2	C1	H9	111.197	C2	C3	H4	121.597
C2	C3	H5	121.785	C3	C2	H6	118.858
H4	C3	H5	116.618	H7	C1	H8	108.105
H7	C1	H9	108.105	H8	C1	H9	106.570

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/6-31G*

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	-0.484
2	C	-0.041
3	C	-0.333
4	H	0.132
5	H	0.136
6	H	0.125
7	H	0.152
8	H	0.156
9	H	0.156

	x	y	Total
	-0.354	-0.014	0.355
CHELPG	0.314	-0.030	0.316
AIM	0.016	0.032	0.035
ESP	0.353	-0.037	0.355

	x	y	z
x	6.620	-0.053	0.000
y	-0.053	4.537	0.000
z	0.000	0.000	2.808

<r²>	55.186
(<r²>)^1/2	7.429

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)