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	hartrees
Energy at 0K	-117.846335
Energy at 298.15K
HF Energy	-117.846335
Nuclear repulsion energy	70.042761

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'	3147	3131	24.35	75.92	0.63	0.77
2	A'	3064	3048	3.98	167.02	0.15	0.27
3	A'	3056	3039	41.28	26.84	0.41	0.58
4	A'	3026	3010	11.20	104.03	0.67	0.80
5	A'	2946	2930	30.55	183.45	0.04	0.07
6	A'	1651	1642	16.85	31.95	0.05	0.09
7	A'	1461	1453	15.12	7.18	0.60	0.75
8	A'	1413	1405	1.82	24.47	0.49	0.66
9	A'	1374	1367	1.20	7.45	0.74	0.85
10	A'	1290	1283	0.05	20.95	0.32	0.49
11	A'	1156	1150	0.48	1.99	0.75	0.86
12	A'	923	919	3.59	0.23	0.40	0.57
13	A'	895	890	3.12	5.97	0.10	0.18
14	A'	414	411	0.91	2.13	0.46	0.63
15	A"	2989	2973	21.78	97.40	0.75	0.86
16	A"	1447	1439	8.06	7.88	0.75	0.86
17	A"	1036	1030	2.66	0.37	0.75	0.86
18	A"	988	983	15.42	0.91	0.75	0.86
19	A"	894	890	49.19	3.93	0.75	0.86
20	A"	569	566	14.15	2.61	0.75	0.86
21	A"	200	199	0.75	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.150	-0.504	0.000
C2	0.000	0.477	0.000
C3	1.306	0.147	0.000
H4	1.633	-0.898	0.000
H5	2.090	0.909	0.000
H6	-0.274	1.540	0.000
H7	-0.793	-1.547	0.000
H8	-1.796	-0.361	0.885
H9	-1.796	-0.361	-0.885

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5120	2.5411	2.8112	3.5350	2.2244	1.1019	1.1050	1.1050
C2	1.5120		1.3472	2.1353	2.1342	1.0982	2.1739	2.1705	2.1705
C3	2.5411	1.3472		1.0952	1.0932	2.1072	2.6975	3.2654	3.2654
H4	2.8112	2.1353	1.0952		1.8638	3.0963	2.5119	3.5818	3.5818
H5	3.5350	2.1342	1.0932	1.8638		2.4476	3.7874	4.1828	4.1828
H6	2.2244	1.0982	2.1072	3.0963	2.4476		3.1306	2.5913	2.5913
H7	1.1019	2.1739	2.6975	2.5119	3.7874	3.1306		1.7871	1.7871
H8	1.1050	2.1705	3.2654	3.5818	4.1828	2.5913	1.7871		1.7709
H9	1.1050	2.1705	3.2654	3.5818	4.1828	2.5913	1.7871	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.336	C1	C2	H6	116.003
C2	C1	H7	111.585	C2	C1	H8	111.120
C2	C1	H9	111.120	C2	C3	H4	121.571
C2	C3	H5	121.637	C3	C2	H6	118.661
H4	C3	H5	116.792	H7	C1	H8	108.151
H7	C1	H9	108.151	H8	C1	H9	106.510

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: BLYP/6-31+G**

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	-0.630
2	C	0.166
3	C	-0.353
4	H	0.121
5	H	0.126
6	H	0.117
7	H	0.147
8	H	0.154
9	H	0.154

	x	y	z	Total
	-0.455	-0.062	0.000	0.459
CHELPG
AIM
ESP

	x	y	z
x	7.736	-0.058	0.000
y	-0.058	5.239	0.000
z	0.000	0.000	4.477

<r²>	56.460
(<r²>)^1/2	7.514

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)