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	hartrees
Energy at 0K	-117.834789
Energy at 298.15K
HF Energy	-117.834789
Nuclear repulsion energy	70.772539

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'	3276	3103	17.64	63.73	0.62	0.77
2	A'	3195	3025	5.60	142.59	0.13	0.24
3	A'	3185	3017	25.74	12.04	0.57	0.73
4	A'	3162	2995	8.21	86.25	0.73	0.84
5	A'	3076	2913	19.87	140.48	0.03	0.05
6	A'	1771	1677	8.83	12.49	0.10	0.18
7	A'	1525	1444	10.90	16.92	0.72	0.84
8	A'	1474	1396	1.18	24.56	0.57	0.73
9	A'	1432	1356	1.31	7.23	0.75	0.86
10	A'	1338	1267	0.35	17.32	0.47	0.64
11	A'	1204	1140	0.27	3.59	0.74	0.85
12	A'	953	902	5.46	1.99	0.34	0.51
13	A'	945	895	0.24	4.36	0.21	0.35
14	A'	427	405	0.86	1.15	0.40	0.57
15	A"	3135	2969	19.77	94.70	0.75	0.86
16	A"	1511	1431	6.78	17.72	0.75	0.86
17	A"	1085	1028	0.95	0.37	0.75	0.86
18	A"	1040	985	10.64	0.41	0.75	0.86
19	A"	960	909	42.83	0.21	0.75	0.86
20	A"	591	560	11.51	13.65	0.75	0.86
21	A"	200	190	0.45	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.135	-0.502	0.000
C2	0.000	0.479	0.000
C3	1.287	0.145	0.000
H4	1.601	-0.896	0.000
H5	2.071	0.895	0.000
H6	-0.273	1.534	0.000
H7	-0.765	-1.531	0.000
H8	-1.773	-0.366	0.880
H9	-1.773	-0.366	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4998	2.5068	2.7638	3.4974	2.2105	1.0935	1.0957	1.0957
C2	1.4998		1.3294	2.1099	2.1127	1.0896	2.1505	2.1522	2.1522
C3	2.5068	1.3294		1.0874	1.0853	2.0882	2.6498	3.2249	3.2249
H4	2.7638	2.1099	1.0874		1.8521	3.0680	2.4497	3.5267	3.5267
H5	3.4974	2.1127	1.0853	1.8521		2.4294	3.7327	4.1406	4.1406
H6	2.2105	1.0896	2.0882	3.0680	2.4294		3.1039	2.5757	2.5757
H7	1.0935	2.1505	2.6498	2.4497	3.7327	3.1039		1.7742	1.7742
H8	1.0957	2.1522	3.2249	3.5267	4.1406	2.5757	1.7742		1.7606
H9	1.0957	2.1522	3.2249	3.5267	4.1406	2.5757	1.7742	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.647	C1	C2	H6	116.325
C2	C1	H7	111.070	C2	C1	H8	111.077
C2	C1	H9	111.077	C2	C3	H4	121.294
C2	C3	H5	121.752	C3	C2	H6	119.027
H4	C3	H5	116.955	H7	C1	H8	108.275
H7	C1	H9	108.275	H8	C1	H9	106.909

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: M06-2X/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	-0.522
2	C	-0.085
3	C	-0.366
4	H	0.152
5	H	0.158
6	H	0.152
7	H	0.167
8	H	0.172
9	H	0.172

	x	y	z	Total
	-0.330	-0.011	0.000	0.330
CHELPG
AIM
ESP

	x	y	z
x	6.542	-0.084	0.000
y	-0.084	4.560	0.000
z	0.000	0.000	2.819

<r²>	54.878
(<r²>)^1/2	7.408

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)