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	hartrees
Energy at 0K	-117.744975
Energy at 298.15K
HF Energy	-117.744975
Nuclear repulsion energy	70.161554

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'	3165	3165	17.26	73.88	0.61	0.76
2	A'	3075	3075	14.55	154.29	0.12	0.21
3	A'	3067	3067	21.87	52.97	0.13	0.23
4	A'	3048	3048	6.79	104.29	0.67	0.80
5	A'	2952	2952	24.79	242.22	0.03	0.05
6	A'	1662	1662	18.09	39.76	0.05	0.09
7	A'	1418	1418	15.09	1.99	0.58	0.73
8	A'	1384	1384	1.61	24.78	0.41	0.58
9	A'	1329	1329	2.64	3.55	0.65	0.79
10	A'	1277	1277	0.09	19.77	0.29	0.45
11	A'	1147	1147	0.34	0.69	0.40	0.58
12	A'	913	913	4.10	6.31	0.04	0.07
13	A'	902	902	3.31	0.24	0.65	0.79
14	A'	411	411	1.10	2.10	0.33	0.49
15	A"	3013	3013	15.42	95.96	0.75	0.86
16	A"	1399	1399	7.39	4.66	0.75	0.86
17	A"	1018	1018	4.42	0.89	0.75	0.86
18	A"	985	985	8.13	0.43	0.75	0.86
19	A"	917	917	46.09	1.75	0.75	0.86
20	A"	568	568	12.41	1.16	0.75	0.86
21	A"	200	200	0.58	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.147	-0.495	0.000
C2	0.000	0.474	0.000
C3	1.303	0.138	0.000
H4	1.625	-0.913	0.000
H5	2.092	0.900	0.000
H6	-0.269	1.543	0.000
H7	-0.794	-1.542	0.000
H8	-1.794	-0.345	0.887
H9	-1.794	-0.345	-0.887

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5011	2.5300	2.8033	3.5267	2.2187	1.1050	1.1083	1.1083
C2	1.5011		1.3451	2.1364	2.1351	1.1023	2.1665	2.1623	2.1623
C3	2.5300	1.3451		1.0997	1.0973	2.1076	2.6869	3.2574	3.2574
H4	2.8033	2.1364	1.0997		1.8726	3.1013	2.4996	3.5779	3.5779
H5	3.5267	2.1351	1.0973	1.8726		2.4466	3.7809	4.1761	4.1761
H6	2.2187	1.1023	2.1076	3.1013	2.4466		3.1292	2.5838	2.5838
H7	1.1050	2.1665	2.6869	2.4996	3.7809	3.1292		1.7946	1.7946
H8	1.1083	2.1623	3.2574	3.5779	4.1761	2.5838	1.7946		1.7739
H9	1.1083	2.1623	3.2574	3.5779	4.1761	2.5838	1.7946	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.379	C1	C2	H6	116.068
C2	C1	H7	111.563	C2	C1	H8	111.027
C2	C1	H9	111.027	C2	C3	H4	121.491
C2	C3	H5	121.566	C3	C2	H6	118.553
H4	C3	H5	116.943	H7	C1	H8	108.355
H7	C1	H9	108.355	H8	C1	H9	106.317

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	-0.039
2	C	2.157
3	C	1.145
4	H	-0.793
5	H	-0.992
6	H	-0.919
7	H	-0.495
8	H	-0.032
9	H	-0.032

	x	y	z	Total
	-0.448	-0.056	0.000	0.451
CHELPG
AIM
ESP

	x	y	z
x	8.130	0.123	0.000
y	0.123	5.924	0.000
z	0.000	0.000	5.028

<r²>	56.093
(<r²>)^1/2	7.490

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)