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	hartrees
Energy at 0K	-117.187042
Energy at 298.15K
HF Energy	-117.187042
Nuclear repulsion energy	70.821485

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'	3262	3121	17.79	56.59	0.61	0.75
2	A'	3183	3045	8.93	110.14	0.14	0.24
3	A'	3173	3036	16.77	26.63	0.23	0.37
4	A'	3147	3011	6.64	79.97	0.71	0.83
5	A'	3062	2929	17.09	129.02	0.03	0.06
6	A'	1743	1667	7.67	9.25	0.07	0.13
7	A'	1559	1491	16.51	19.59	0.72	0.84
8	A'	1501	1436	0.38	23.36	0.57	0.73
9	A'	1462	1399	8.57	12.62	0.62	0.76
10	A'	1370	1311	0.07	16.38	0.50	0.67
11	A'	1225	1172	1.54	3.85	0.75	0.85
12	A'	991	948	6.03	0.32	0.62	0.77
13	A'	932	892	2.41	4.42	0.20	0.33
14	A'	437	418	0.89	1.31	0.42	0.59
15	A"	3117	2982	17.82	90.47	0.75	0.86
16	A"	1548	1481	10.77	20.47	0.75	0.86
17	A"	1111	1063	0.49	0.88	0.75	0.86
18	A"	1053	1008	14.37	0.57	0.75	0.86
19	A"	979	936	60.13	0.56	0.75	0.86
20	A"	602	576	17.48	14.71	0.75	0.86
21	A"	202	193	0.72	2.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.505	0.000
C2	0.000	0.481	0.000
C3	1.285	0.147	0.000
H4	1.599	-0.891	0.000
H5	2.070	0.893	0.000
H6	-0.281	1.531	0.000
H7	-0.758	-1.531	0.000
H8	-1.769	-0.369	0.882
H9	-1.769	-0.369	-0.882

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5022	2.5048	2.7600	3.4950	2.2068	1.0924	1.0953	1.0953
C2	1.5022		1.3276	2.1073	2.1102	1.0869	2.1498	2.1512	2.1512
C3	2.5048	1.3276		1.0847	1.0830	2.0901	2.6436	3.2200	3.2200
H4	2.7600	2.1073	1.0847		1.8456	3.0665	2.4426	3.5206	3.5206
H5	3.4950	2.1102	1.0830	1.8456		2.4358	3.7245	4.1355	4.1355
H6	2.2068	1.0869	2.0901	3.0665	2.4358		3.0984	2.5684	2.5684
H7	1.0924	2.1498	2.6436	2.4426	3.7245	3.0984		1.7748	1.7748
H8	1.0953	2.1512	3.2200	3.5206	4.1355	2.5684	1.7748		1.7636
H9	1.0953	2.1512	3.2200	3.5206	4.1355	2.5684	1.7748	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.419	C1	C2	H6	116.004
C2	C1	H7	110.909	C2	C1	H8	110.849
C2	C1	H9	110.849	C2	C3	H4	121.418
C2	C3	H5	121.856	C3	C2	H6	119.577
H4	C3	H5	116.726	H7	C1	H8	108.437
H7	C1	H9	108.437	H8	C1	H9	107.237

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B1B95/3-21G

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	-0.652
2	C	-0.202
3	C	-0.407
4	H	0.196
5	H	0.202
6	H	0.206
7	H	0.215
8	H	0.221
9	H	0.221

	x	y	z	Total
	-0.340	-0.031	0.000	0.341
CHELPG
AIM
ESP

	x	y	z
x	6.248	-0.082	0.000
y	-0.082	4.238	0.000
z	0.000	0.000	2.424

<r²>	54.759
(<r²>)^1/2	7.400

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)