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	hartrees
Energy at 0K	-117.918625
Energy at 298.15K
HF Energy	-117.918625
Nuclear repulsion energy	70.712715

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'	3223	3110	18.42	61.77	0.62	0.77
2	A'	3143	3033	3.52	145.28	0.12	0.22
3	A'	3133	3024	31.05	13.02	0.72	0.84
4	A'	3104	2995	9.63	81.19	0.70	0.82
5	A'	3019	2913	24.26	144.74	0.03	0.07
6	A'	1721	1661	10.93	13.12	0.09	0.16
7	A'	1494	1442	10.11	10.85	0.71	0.83
8	A'	1451	1400	0.54	27.21	0.53	0.69
9	A'	1406	1357	0.70	7.23	0.65	0.79
10	A'	1329	1283	0.35	17.90	0.46	0.63
11	A'	1190	1149	0.26	2.76	0.75	0.86
12	A'	945	911	4.01	0.29	0.52	0.68
13	A'	928	895	2.11	5.40	0.17	0.29
14	A'	422	407	1.06	1.37	0.39	0.56
15	A"	3067	2960	21.91	91.28	0.75	0.86
16	A"	1480	1428	4.89	13.54	0.75	0.86
17	A"	1072	1034	1.57	0.33	0.75	0.86
18	A"	1037	1000	7.32	0.25	0.75	0.86
19	A"	944	911	32.63	0.33	0.75	0.86
20	A"	592	572	8.44	9.21	0.75	0.86
21	A"	214	206	0.38	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.506	0.000
C2	0.000	0.474	0.000
C3	1.290	0.153	0.000
H4	1.619	-0.883	0.000
H5	2.068	0.909	0.000
H6	-0.282	1.526	0.000
H7	-0.775	-1.539	0.000
H8	-1.778	-0.368	0.879
H9	-1.778	-0.368	-0.879

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5000	2.5139	2.7807	3.5025	2.2043	1.0940	1.0972	1.0972
C2	1.5000		1.3294	2.1124	2.1135	1.0896	2.1562	2.1549	2.1549
C3	2.5139	1.3294		1.0868	1.0848	2.0875	2.6691	3.2340	3.2340
H4	2.7807	2.1124	1.0868		1.8472	3.0689	2.4819	3.5467	3.5467
H5	3.5025	2.1135	1.0848	1.8472		2.4299	3.7512	4.1471	4.1471
H6	2.2043	1.0896	2.0875	3.0689	2.4299		3.1041	2.5692	2.5692
H7	1.0940	2.1562	2.6691	2.4819	3.7512	3.1041		1.7744	1.7744
H8	1.0972	2.1549	3.2340	3.5467	4.1471	2.5692	1.7744		1.7577
H9	1.0972	2.1549	3.2340	3.5467	4.1471	2.5692	1.7744	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.259	C1	C2	H6	115.780
C2	C1	H7	111.494	C2	C1	H8	111.192
C2	C1	H9	111.192	C2	C3	H4	121.588
C2	C3	H5	121.860	C3	C2	H6	118.962
H4	C3	H5	116.552	H7	C1	H8	108.154
H7	C1	H9	108.154	H8	C1	H9	106.451

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.413
2	C	0.050
3	C	-0.304
4	H	0.102
5	H	0.108
6	H	0.086
7	H	0.120
8	H	0.126
9	H	0.126

	x	y	z	Total
	-0.366	-0.022	0.000	0.367
CHELPG
AIM
ESP

	x	y	z
x	6.771	0.015	0.000
y	0.015	4.728	0.000
z	0.000	0.000	3.205

<r²>	55.027
(<r²>)^1/2	7.418

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)