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	hartrees
Energy at 0K	-117.887624
Energy at 298.15K
HF Energy	-117.887624
Nuclear repulsion energy	70.821721

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'	3231	3231	25.23	66.75	0.62	0.77
2	A'	3155	3155	17.68	126.86	0.18	0.31
3	A'	3141	3141	28.90	46.16	0.23	0.37
4	A'	3122	3122	10.70	91.32	0.74	0.85
5	A'	3039	3039	28.07	153.83	0.02	0.05
6	A'	1749	1749	13.37	17.60	0.11	0.20
7	A'	1518	1518	17.35	10.59	0.66	0.80
8	A'	1467	1467	1.22	20.43	0.60	0.75
9	A'	1426	1426	3.26	4.23	0.74	0.85
10	A'	1342	1342	0.10	17.39	0.40	0.57
11	A'	1207	1207	0.45	2.05	0.75	0.86
12	A'	961	961	3.82	0.14	0.74	0.85
13	A'	938	938	2.91	5.20	0.17	0.29
14	A'	438	438	0.91	1.62	0.45	0.62
15	A"	3097	3097	26.47	95.19	0.75	0.86
16	A"	1503	1503	10.03	11.45	0.75	0.86
17	A"	1083	1083	1.49	0.89	0.75	0.86
18	A"	1037	1037	14.19	0.73	0.75	0.86
19	A"	947	947	53.70	1.26	0.75	0.86
20	A"	593	593	15.15	8.23	0.75	0.86
21	A"	197	197	0.42	1.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.505	0.000
C2	0.000	0.474	0.000
C3	1.287	0.151	0.000
H4	1.614	-0.886	0.000
H5	2.063	0.909	0.000
H6	-0.277	1.528	0.000
H7	-0.774	-1.537	0.000
H8	-1.772	-0.367	0.879
H9	-1.772	-0.367	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4981	2.5081	2.7738	3.4961	2.2060	1.0927	1.0949	1.0949
C2	1.4981		1.3267	2.1102	2.1087	1.0893	2.1545	2.1496	2.1496
C3	2.5081	1.3267		1.0873	1.0851	2.0830	2.6637	3.2248	3.2248
H4	2.7738	2.1102	1.0873		1.8504	3.0656	2.4746	3.5364	3.5364
H5	3.4961	2.1087	1.0851	1.8504		2.4204	3.7459	4.1368	4.1368
H6	2.2060	1.0893	2.0830	3.0656	2.4204		3.1044	2.5688	2.5688
H7	1.0927	2.1545	2.6637	2.4746	3.7459	3.1044		1.7713	1.7713
H8	1.0949	2.1496	3.2248	3.5364	4.1368	2.5688	1.7713		1.7575
H9	1.0949	2.1496	3.2248	3.5364	4.1368	2.5688	1.7713	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.109	C1	C2	H6	116.093
C2	C1	H7	111.568	C2	C1	H8	111.037
C2	C1	H9	111.037	C2	C3	H4	121.576
C2	C3	H5	121.612	C3	C2	H6	118.798
H4	C3	H5	116.812	H7	C1	H8	108.129
H7	C1	H9	108.129	H8	C1	H9	106.752

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/6-311G*

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	-0.675
2	C	-0.169
3	C	-0.454
4	H	0.208
5	H	0.214
6	H	0.201
7	H	0.222
8	H	0.226
9	H	0.226

	x	y	z	Total
	-0.362	-0.020	0.000	0.362
CHELPG
AIM
ESP

	x	y	z
x	6.982	-0.080	0.000
y	-0.080	4.754	0.000
z	0.000	0.000	3.305

<r²>	55.024
(<r²>)^1/2	7.418

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)