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	hartrees
Energy at 0K	-249.368038
Energy at 298.15K	-249.374848
Nuclear repulsion energy	198.506085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3072	3.56
2	A	3175	3038	11.61
3	A	3150	3013	22.92
4	A	3141	3005	24.94
5	A	3111	2977	1.13
6	A	3063	2930	28.71
7	A	3043	2911	14.05
8	A	2349	2248	19.10
9	A	1708	1634	17.90
10	A	1530	1464	7.09
11	A	1524	1458	7.28
12	A	1504	1439	5.69
13	A	1439	1377	1.16
14	A	1429	1367	0.55
15	A	1351	1293	2.33
16	A	1304	1248	0.01
17	A	1265	1211	0.56
18	A	1152	1102	0.78
19	A	1099	1051	3.07
20	A	1045	999	4.77
21	A	999	956	0.95
22	A	977	935	4.67
23	A	877	839	4.27
24	A	812	777	6.94
25	A	768	735	37.37
26	A	674	644	2.13
27	A	576	551	0.72
28	A	399	382	0.21
29	A	367	352	0.05
30	A	246	235	0.57
31	A	215	206	3.13
32	A	145	139	4.70
33	A	59	57	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.763	-0.111	-0.081
N2	-2.487	-1.021	-0.030
C3	-0.895	1.019	-0.152
H4	-1.360	1.955	-0.456
C5	0.416	0.963	0.134
H6	0.984	1.889	0.042
C7	1.184	-0.249	0.554
H8	0.515	-1.113	0.627
H9	1.586	-0.071	1.563
C10	2.349	-0.556	-0.397
H11	1.984	-0.779	-1.405
H12	3.041	0.291	-0.468
H13	2.915	-1.423	-0.041

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1644	1.4271	2.1378	2.4391	3.4004	3.0182	2.5873	3.7307	4.1477	4.0296	4.8365	4.8585
N2	1.1644		2.5914	3.2108	3.5207	4.5307	3.7974	3.0748	4.4755	4.8723	4.6843	5.6991	5.4173
C3	1.4271	2.5914		1.0872	1.3436	2.0798	2.5359	2.6725	3.2070	3.6142	3.6181	4.0154	4.5268
H4	2.1378	3.2108	1.0872		2.1179	2.3970	3.5135	3.7542	4.1050	4.4783	4.4216	4.7046	5.4633
C5	2.4391	3.5207	1.3436	2.1179		1.0903	1.4944	2.1355	2.1159	2.5141	2.8032	2.7754	3.4587
H6	3.4004	4.5307	2.0798	2.3970	1.0903		2.2070	3.0939	2.5525	2.8336	3.1950	2.6539	3.8340
C7	3.0182	3.7974	2.5359	3.5135	1.4944	2.2070		1.0956	1.1001	1.5343	2.1813	2.1872	2.1743
H8	2.5873	3.0748	2.6725	3.7542	2.1355	3.0939	1.0956		1.7629	2.1728	2.5294	3.0906	2.5104
H9	3.7307	4.4755	3.2070	4.1050	2.1159	2.5525	1.1001	1.7629		2.1581	3.0768	2.5246	2.4832
C10	4.1477	4.8723	3.6142	4.4783	2.5141	2.8336	1.5343	2.1728	2.1581		1.0949	1.0962	1.0949
H11	4.0296	4.6843	3.6181	4.4216	2.8032	3.1950	2.1813	2.5294	3.0768	1.0949		1.7720	1.7723
H12	4.8365	5.6991	4.0154	4.7046	2.7754	2.6539	2.1872	3.0906	2.5246	1.0962	1.7720		1.7706
H13	4.8585	5.4173	4.5268	5.4633	3.4587	3.8340	2.1743	2.5104	2.4832	1.0949	1.7723	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.816	C1	C3	C5	123.336
N2	C1	C3	178.944	C3	C5	H6	117.036
C3	C5	C7	126.567	H4	C3	C5	120.848
C5	C7	H8	110.127	C5	C7	H9	108.321
C5	C7	C10	112.209	H6	C5	C7	116.394
C7	C10	H11	111.014	C7	C10	H12	111.406
C7	C10	H13	110.464	H8	C7	H9	106.817
H8	C7	C10	110.303	H9	C7	C10	108.889
H11	C10	H12	107.940	H11	C10	H13	108.065
H12	C10	H13	107.817

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.328	0.457
2	N	-0.493	-0.467
3	C	-0.194	-0.401
4	H	0.212	0.211
5	C	-0.075	-0.092
6	H	0.180	0.138
7	C	-0.376	0.133
8	H	0.202	0.039
9	H	0.190	0.023
10	C	-0.515	-0.288
11	H	0.187	0.095
12	H	0.172	0.075
13	H	0.183	0.078

	x	y	z	Total
	3.396	2.499	0.053	4.216
CHELPG
AIM
ESP	3.381	2.509	0.054	4.211

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.346
(<r²>)^1/2	14.190

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

using model chemistry: B3PW91/6-31G*

States and conformations

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