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	hartrees
Energy at 0K	-116.477024
Energy at 298.15K
HF Energy	-116.477024
Nuclear repulsion energy	69.987228

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'	3543	3162	0.25	33.39	0.72	0.84
2	A'	3481	3106	0.99	21.53	0.65	0.79
3	A'	3435	3065	2.57	59.73	0.32	0.48
4	A'	3391	3026	13.67	27.16	0.14	0.24
5	A'	3296	2941	1.14	57.98	0.02	0.04
6	A'	1863	1663	2.93	6.69	0.12	0.21
7	A'	1678	1498	5.92	18.52	0.71	0.83
8	A'	1586	1415	1.51	16.64	0.55	0.71
9	A'	1559	1392	0.77	7.36	0.75	0.86
10	A'	1414	1262	1.07	17.88	0.58	0.74
11	A'	1273	1136	1.66	5.92	0.73	0.84
12	A'	1020	910	4.66	0.42	0.33	0.49
13	A'	984	878	0.44	4.63	0.29	0.45
14	A'	435	389	0.65	1.09	0.46	0.63
15	A"	3443	3073	0.88	43.47	0.75	0.86
16	A"	1671	1491	4.31	14.18	0.75	0.86
17	A"	1157	1032	0.49	0.11	0.75	0.86
18	A"	1112	992	6.64	0.25	0.75	0.86
19	A"	998	890	19.20	0.15	0.75	0.86
20	A"	613	547	5.93	7.00	0.75	0.86
21	A"	177	158	0.19	1.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.146	-0.529	0.000
C2	0.000	0.486	0.000
C3	1.298	0.167	0.000
H4	1.639	-0.875	0.000
H5	2.082	0.934	0.000
H6	-0.304	1.544	0.000
H7	-0.759	-1.559	0.000
H8	-1.785	-0.394	0.889
H9	-1.785	-0.394	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5306	2.5407	2.8056	3.5433	2.2373	1.1000	1.1036	1.1036
C2	1.5306		1.3362	2.1299	2.1292	1.1008	2.1813	2.1795	2.1795
C3	2.5407	1.3362		1.0966	1.0962	2.1120	2.6854	3.2571	3.2571
H4	2.8056	2.1299	1.0966		1.8620	3.1024	2.4935	3.5698	3.5698
H5	3.5433	2.1292	1.0962	1.8620		2.4626	3.7794	4.1837	4.1837
H6	2.2373	1.1008	2.1120	3.1024	2.4626		3.1361	2.5955	2.5955
H7	1.1000	2.1813	2.6854	2.4935	3.7794	3.1361		1.7893	1.7893
H8	1.1036	2.1795	3.2571	3.5698	4.1837	2.5955	1.7893		1.7785
H9	1.1036	2.1795	3.2571	3.5698	4.1837	2.5955	1.7893	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.670	C1	C2	H6	115.500
C2	C1	H7	110.973	C2	C1	H8	110.615
C2	C1	H9	110.615	C2	C3	H4	121.897
C2	C3	H5	121.863	C3	C2	H6	119.830
H4	C3	H5	116.240	H7	C1	H8	108.580
H7	C1	H9	108.580	H8	C1	H9	107.368

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYP/STO-3G

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	-0.224
2	C	-0.069
3	C	-0.165
4	H	0.072
5	H	0.074
6	H	0.072
7	H	0.079
8	H	0.081
9	H	0.081

	x	y	z	Total
	-0.273	-0.050	0.000	0.278
CHELPG
AIM
ESP

	x	y	z
x	3.891	-0.067	0.000
y	-0.067	2.434	0.000
z	0.000	0.000	1.206

<r²>	55.123
(<r²>)^1/2	7.425

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)