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	hartrees
Energy at 0K	-117.872262
Energy at 298.15K
HF Energy	-117.872262
Nuclear repulsion energy	70.753283

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	3262	20.05	63.46	0.62	0.77
2	A'	3179	3179	11.97	133.32	0.14	0.25
3	A'	3166	3166	25.77	25.96	0.24	0.39
4	A'	3146	3146	9.57	83.71	0.74	0.85
5	A'	3052	3052	24.64	143.81	0.02	0.05
6	A'	1763	1763	11.09	14.43	0.11	0.20
7	A'	1513	1513	12.58	12.92	0.73	0.84
8	A'	1468	1468	0.84	27.51	0.57	0.73
9	A'	1424	1424	1.73	6.61	0.74	0.85
10	A'	1340	1340	0.21	18.16	0.46	0.63
11	A'	1205	1205	0.42	3.16	0.75	0.85
12	A'	957	957	4.34	0.29	0.56	0.72
13	A'	941	941	2.19	5.67	0.21	0.35
14	A'	435	435	0.94	1.30	0.42	0.60
15	A"	3120	3120	23.07	95.03	0.75	0.86
16	A"	1498	1498	7.32	16.77	0.75	0.86
17	A"	1081	1081	0.97	0.63	0.75	0.86
18	A"	1041	1041	10.55	0.41	0.75	0.86
19	A"	955	955	43.41	0.41	0.75	0.86
20	A"	594	594	11.21	13.12	0.75	0.86
21	A"	201	201	0.48	2.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.504	0.000
C2	0.000	0.476	0.000
C3	1.289	0.148	0.000
H4	1.610	-0.891	0.000
H5	2.068	0.904	0.000
H6	-0.276	1.530	0.000
H7	-0.773	-1.535	0.000
H8	-1.774	-0.365	0.880
H9	-1.774	-0.365	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4994	2.5104	2.7725	3.4989	2.2077	1.0935	1.0958	1.0958
C2	1.4994		1.3296	2.1113	2.1116	1.0896	2.1540	2.1509	2.1509
C3	2.5104	1.3296		1.0874	1.0853	2.0869	2.6614	3.2274	3.2274
H4	2.7725	2.1113	1.0874		1.8522	3.0679	2.4681	3.5354	3.5354
H5	3.4989	2.1116	1.0853	1.8522		2.4253	3.7439	4.1400	4.1400
H6	2.2077	1.0896	2.0869	3.0679	2.4253		3.1049	2.5705	2.5705
H7	1.0935	2.1540	2.6614	2.4681	3.7439	3.1049		1.7738	1.7738
H8	1.0958	2.1509	3.2274	3.5354	4.1400	2.5705	1.7738		1.7598
H9	1.0958	2.1509	3.2274	3.5354	4.1400	2.5705	1.7738	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.985	C1	C2	H6	116.117
C2	C1	H7	111.384	C2	C1	H8	110.994
C2	C1	H9	110.994	C2	C3	H4	121.420
C2	C3	H5	121.618	C3	C2	H6	118.898
H4	C3	H5	116.962	H7	C1	H8	108.232
H7	C1	H9	108.232	H8	C1	H9	106.833

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: wB97X-D/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	-0.405
2	C	-0.059
3	C	-0.286
4	H	0.114
5	H	0.120
6	H	0.115
7	H	0.129
8	H	0.136
9	H	0.136

	x	y	z	Total
	-0.364	-0.020	0.000	0.365
CHELPG
AIM
ESP

	x	y	z
x	6.661	-0.088	0.000
y	-0.088	4.592	0.000
z	0.000	0.000	2.888

<r²>	54.842
(<r²>)^1/2	7.406

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)