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	hartrees
Energy at 0K	-248.062976
Energy at 298.15K	-248.069632
Nuclear repulsion energy	199.495354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3089	1.15
2	A	3089	3054	4.94
3	A	3078	3043	9.64
4	A	3064	3030	11.76
5	A	3016	2982	0.49
6	A	2980	2946	20.77
7	A	2955	2921	5.07
8	A	2275	2249	19.07
9	A	1665	1646	21.63
10	A	1407	1391	10.78
11	A	1398	1382	9.73
12	A	1378	1362	4.77
13	A	1357	1341	2.78
14	A	1320	1305	4.38
15	A	1260	1245	0.33
16	A	1223	1209	0.29
17	A	1184	1170	0.47
18	A	1093	1080	0.99
19	A	1060	1048	2.89
20	A	1019	1008	5.22
21	A	962	951	5.27
22	A	938	928	1.00
23	A	868	858	6.83
24	A	769	760	7.50
25	A	726	718	36.09
26	A	656	648	3.08
27	A	553	547	2.05
28	A	386	382	0.18
29	A	344	340	0.05
30	A	234	232	0.67
31	A	201	199	3.14
32	A	135	133	5.28
33	A	63	62	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.739	-0.099	-0.082
N2	-2.449	-1.028	-0.037
C3	-0.891	1.032	-0.142
H4	-1.358	1.985	-0.431
C5	0.423	0.956	0.142
H6	1.018	1.882	0.062
C7	1.144	-0.274	0.527
H8	0.443	-1.133	0.528
H9	1.505	-0.155	1.573
C10	2.331	-0.541	-0.381
H11	2.002	-0.698	-1.425
H12	3.040	0.310	-0.375
H13	2.883	-1.442	-0.057

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1707	1.4145	2.1472	2.4159	3.3976	2.9520	2.4907	3.6424	4.1051	4.0201	4.8059	4.8132
N2	1.1707		2.5852	3.2293	3.4955	4.5277	3.7150	2.9488	4.3581	4.8175	4.6745	5.6606	5.3481
C3	1.4145	2.5852		1.1002	1.3468	2.0996	2.5091	2.6302	3.1771	3.5937	3.6072	4.0042	4.5136
H4	2.1472	3.2293	1.1002		2.1356	2.4284	3.5047	3.7269	4.0984	4.4715	4.4137	4.7070	5.4657
C5	2.4159	3.4955	1.3468	2.1356		1.1038	1.4764	2.1245	2.1105	2.4803	2.7716	2.7447	3.4408
H6	3.3976	4.5277	2.0996	2.4284	1.1038		2.2092	3.1051	2.5830	2.7915	3.1368	2.5989	3.8140
C7	2.9520	3.7150	2.5091	3.5047	1.4764	2.2092		1.1094	1.1123	1.5184	2.1748	2.1798	2.1750
H8	2.4907	2.9488	2.6302	3.7269	2.1245	3.1051	1.1094		1.7820	2.1781	2.5375	3.1061	2.5282
H9	3.6424	4.3581	3.1771	4.0984	2.1105	2.5830	1.1123	1.7820		2.1558	3.0871	2.5236	2.4922
C10	4.1051	4.8175	3.5937	4.4715	2.4803	2.7915	1.5184	2.1781	2.1558		1.1063	1.1077	1.1055
H11	4.0201	4.6745	3.6072	4.4137	2.7716	3.1368	2.1748	2.5375	3.0871	1.1063		1.7880	1.7892
H12	4.8059	5.6606	4.0042	4.7070	2.7447	2.5989	2.1798	3.1061	2.5236	1.1077	1.7880		1.7883
H13	4.8132	5.3481	4.5136	5.4657	3.4408	3.8140	2.1750	2.5282	2.4922	1.1055	1.7892	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.718	C1	C3	C5	122.048
N2	C1	C3	179.423	C3	C5	H6	117.567
C3	C5	C7	125.371	H4	C3	C5	121.234
C5	C7	H8	109.676	C5	C7	H9	108.408
C5	C7	C10	111.824	H6	C5	C7	117.053
C7	C10	H11	110.933	C7	C10	H12	111.253
C7	C10	H13	111.003	H8	C7	H9	106.660
H8	C7	C10	111.011	H9	C7	C10	109.090
H11	C10	H12	107.718	H11	C10	H13	107.981
H12	C10	H13	107.802

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)

using model chemistry: LSDA/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.351
2	N	-0.152
3	C	0.832
4	H	-0.538
5	C	0.973
6	H	-0.653
7	C	0.460
8	H	-0.303
9	H	-0.188
10	C	0.465
11	H	-0.184
12	H	-0.167
13	H	-0.194

	x	y	z	Total
	3.508	2.511	0.111	4.315
CHELPG
AIM
ESP

	x	y	z
x	13.953	0.973	0.371
y	0.973	10.104	-0.194
z	0.371	-0.194	7.800

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N ((Z)-2-Pentenenitrile)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)