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	hartrees
Energy at 0K	-249.358035
Energy at 298.15K	-249.364845
Nuclear repulsion energy	198.931005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3079	2.64
2	A	3179	3041	9.76
3	A	3153	3016	21.39
4	A	3145	3008	24.33
5	A	3114	2979	0.77
6	A	3063	2930	30.92
7	A	3048	2916	11.79
8	A	2353	2250	24.68
9	A	1706	1632	18.94
10	A	1505	1439	9.00
11	A	1499	1434	8.47
12	A	1481	1417	5.94
13	A	1421	1360	1.38
14	A	1408	1347	1.64
15	A	1337	1279	2.24
16	A	1290	1234	0.09
17	A	1249	1195	0.67
18	A	1142	1092	0.61
19	A	1089	1042	3.46
20	A	1044	998	4.77
21	A	997	954	0.76
22	A	972	930	4.76
23	A	874	836	4.05
24	A	805	770	7.90
25	A	764	731	39.43
26	A	670	641	1.75
27	A	571	546	1.36
28	A	398	381	0.24
29	A	362	346	0.04
30	A	243	233	0.48
31	A	214	204	2.99
32	A	145	139	4.61
33	A	61	58	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.758	-0.111	-0.081
N2	-2.481	-1.020	-0.032
C3	-0.893	1.022	-0.149
H4	-1.359	1.955	-0.447
C5	0.417	0.960	0.134
H6	0.986	1.884	0.046
C7	1.176	-0.254	0.547
H8	0.503	-1.115	0.603
H9	1.564	-0.088	1.560
C10	2.347	-0.551	-0.392
H11	1.994	-0.762	-1.404
H12	3.039	0.294	-0.446
H13	2.908	-1.420	-0.042

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1626	1.4266	2.1361	2.4338	3.3946	3.0035	2.5667	3.7053	4.1402	4.0316	4.8274	4.8463
N2	1.1626		2.5891	3.2070	3.5138	4.5230	3.7806	3.0525	4.4460	4.8640	4.6878	5.6889	5.4038
C3	1.4266	2.5891		1.0849	1.3419	2.0765	2.5288	2.6609	3.1926	3.6101	3.6186	4.0096	4.5194
H4	2.1361	3.2070	1.0849		2.1168	2.3968	3.5065	3.7409	4.0923	4.4744	4.4209	4.7008	5.4558
C5	2.4338	3.5138	1.3419	2.1168		1.0884	1.4907	2.1289	2.1090	2.5074	2.7966	2.7664	3.4502
H6	3.3946	4.5230	2.0765	2.3968	1.0884		2.2046	3.0878	2.5525	2.8241	3.1815	2.6426	3.8238
C7	3.0035	3.7806	2.5288	3.5065	1.4907	2.2046		1.0932	1.0974	1.5303	2.1759	2.1809	2.1694
H8	2.5667	3.0525	2.6609	3.7409	2.1289	3.0878	1.0932		1.7594	2.1694	2.5248	3.0840	2.5082
H9	3.7053	4.4460	3.1926	4.0923	2.1090	2.5525	1.0974	1.7594		2.1533	3.0698	2.5179	2.4789
C10	4.1402	4.8640	3.6101	4.4744	2.5074	2.8241	1.5303	2.1694	2.1533		1.0924	1.0936	1.0921
H11	4.0316	4.6878	3.6186	4.4209	2.7966	3.1815	2.1759	2.5248	3.0698	1.0924		1.7680	1.7677
H12	4.8274	5.6889	4.0096	4.7008	2.7664	2.6426	2.1809	3.0840	2.5179	1.0936	1.7680		1.7663
H13	4.8463	5.4038	4.5194	5.4558	3.4502	3.8238	2.1694	2.5082	2.4789	1.0921	1.7677	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.873	C1	C3	C5	123.037
N2	C1	C3	178.807	C3	C5	H6	117.017
C3	C5	C7	126.366	H4	C3	C5	121.090
C5	C7	H8	110.007	C5	C7	H9	108.198
C5	C7	C10	112.192	H6	C5	C7	116.614
C7	C10	H11	111.026	C7	C10	H12	111.346
C7	C10	H13	110.523	H8	C7	H9	106.865
H8	C7	C10	110.456	H9	C7	C10	108.947
H11	C10	H12	107.956	H11	C10	H13	108.033
H12	C10	H13	107.821

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

using model chemistry: B1B95/6-31+G**

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	-0.074
2	N	-0.471
3	C	0.187
4	H	0.185
5	C	-0.086
6	H	0.157
7	C	-0.188
8	H	0.176
9	H	0.178
10	C	-0.567
11	H	0.172
12	H	0.161
13	H	0.169

	x	y	z	Total
	3.539	2.539	0.087	4.356
CHELPG
AIM
ESP

	x	y	z
x	12.731	1.172	0.429
y	1.172	9.045	-0.187
z	0.429	-0.187	6.744

<r²>	201.141
(<r²>)^1/2	14.182

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

using model chemistry: B1B95/6-31+G**

States and conformations

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