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	hartrees
Energy at 0K	-249.467459
Energy at 298.15K	-249.474271
Nuclear repulsion energy	198.192505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3064	5.16
2	A	3163	3030	12.52
3	A	3132	3000	26.42
4	A	3123	2992	28.90
5	A	3097	2967	1.14
6	A	3053	2925	29.00
7	A	3030	2903	16.56
8	A	2342	2243	17.00
9	A	1699	1627	16.42
10	A	1536	1472	5.65
11	A	1528	1464	6.00
12	A	1511	1447	4.47
13	A	1445	1384	0.70
14	A	1433	1373	0.28
15	A	1358	1301	3.61
16	A	1308	1253	0.01
17	A	1269	1215	0.45
18	A	1154	1106	0.67
19	A	1101	1055	2.64
20	A	1030	987	4.97
21	A	1000	958	0.93
22	A	971	931	3.86
23	A	870	833	3.74
24	A	814	780	6.05
25	A	769	737	32.69
26	A	673	645	1.78
27	A	576	552	0.50
28	A	399	382	0.25
29	A	370	354	0.07
30	A	244	234	0.71
31	A	216	207	2.96
32	A	147	140	4.72
33	A	59	57	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.766	-0.114	-0.081
N2	-2.489	-1.025	-0.026
C3	-0.897	1.019	-0.157
H4	-1.362	1.952	-0.467
C5	0.415	0.968	0.133
H6	0.980	1.895	0.036
C7	1.191	-0.241	0.562
H8	0.523	-1.104	0.654
H9	1.605	-0.050	1.563
C10	2.348	-0.563	-0.401
H11	1.971	-0.802	-1.401
H12	3.038	0.284	-0.495
H13	2.919	-1.424	-0.038

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1643	1.4301	2.1396	2.4440	3.4046	3.0284	2.5997	3.7510	4.1505	4.0225	4.8378	4.8649
N2	1.1643		2.5942	3.2130	3.5256	4.5348	3.8077	3.0883	4.4983	4.8728	4.6719	5.6985	5.4225
C3	1.4301	2.5942		1.0869	1.3444	2.0803	2.5419	2.6795	3.2186	3.6181	3.6181	4.0169	4.5324
H4	2.1396	3.2130	1.0869		2.1174	2.3960	3.5184	3.7606	4.1143	4.4820	4.4232	4.7052	5.4682
C5	2.4440	3.5256	1.3444	2.1174		1.0900	1.4991	2.1393	2.1208	2.5232	2.8126	2.7824	3.4671
H6	3.4046	4.5348	2.0803	2.3960	1.0900		2.2098	3.0960	2.5507	2.8469	3.2133	2.6668	3.8444
C7	3.0284	3.8077	2.5419	3.5184	1.4991	2.2098		1.0952	1.1000	1.5398	2.1860	2.1916	2.1787
H8	2.5997	3.0883	2.6795	3.7606	2.1393	3.0960	1.0952		1.7632	2.1762	2.5318	3.0933	2.5145
H9	3.7510	4.4983	3.2186	4.1143	2.1208	2.5507	1.1000	1.7632		2.1619	3.0800	2.5293	2.4853
C10	4.1505	4.8728	3.6181	4.4820	2.5232	2.8469	1.5398	2.1762	2.1619		1.0950	1.0963	1.0949
H11	4.0225	4.6719	3.6181	4.4232	2.8126	3.2133	2.1860	2.5318	3.0800	1.0950		1.7722	1.7729
H12	4.8378	5.6985	4.0169	4.7052	2.7824	2.6668	2.1916	3.0933	2.5293	1.0963	1.7722		1.7712
H13	4.8649	5.4225	4.5324	5.4682	3.4671	3.8444	2.1787	2.5145	2.4853	1.0949	1.7729	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.762	C1	C3	C5	123.478
N2	C1	C3	179.012	C3	C5	H6	117.036
C3	C5	C7	126.664	H4	C3	C5	120.760
C5	C7	H8	110.124	C5	C7	H9	108.389
C5	C7	C10	112.254	H6	C5	C7	116.295
C7	C10	H11	111.004	C7	C10	H12	111.364
C7	C10	H13	110.431	H8	C7	H9	106.870
H8	C7	C10	110.211	H9	C7	C10	108.819
H11	C10	H12	107.941	H11	C10	H13	108.111
H12	C10	H13	107.860

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

using model chemistry: B3LYPultrafine/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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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	0.317
2	N	-0.479
3	C	-0.165
4	H	0.182
5	C	-0.048
6	H	0.150
7	C	-0.315
8	H	0.174
9	H	0.161
10	C	-0.447
11	H	0.162
12	H	0.149
13	H	0.158

	x	y	z	Total
	3.345	2.494	0.041	4.172
CHELPG
AIM
ESP

	x	y	z
x	11.536	1.130	0.604
y	1.130	8.066	-0.323
z	0.604	-0.323	5.329

<r²>	202.012
(<r²>)^1/2	14.213

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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