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	hartrees
Energy at 0K	-209.998479
Energy at 298.15K	-209.991942
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3075	6.04
2	A	3175	3048	11.01
3	A	3144	3020	2.91
4	A	3043	2922	10.80
5	A	2341	2248	15.97
6	A	1706	1638	15.21
7	A	1510	1450	14.61
8	A	1451	1393	5.09
9	A	1419	1362	1.97
10	A	1274	1223	0.28
11	A	1136	1090	0.55
12	A	977	938	13.74
13	A	909	873	1.84
14	A	669	643	1.80
15	A	399	383	0.13
16	A	160	154	4.76
17	A	3091	2968	12.73
18	A	1509	1449	8.33
19	A	1079	1036	0.05
20	A	990	950	0.68
21	A	757	727	36.08
22	A	536	514	1.39
23	A	292	281	3.43
24	A	157	151	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	0.251	0.000
N2	-2.230	-0.336	0.000
C3	0.000	0.989	0.000
H4	-0.099	2.071	0.000
C5	1.213	0.409	0.000
H6	2.078	1.071	0.000
C7	1.493	-1.060	0.000
H8	0.574	-1.653	0.000
H9	2.088	-1.337	0.880
H10	2.088	-1.337	-0.880

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1644	1.4299	2.1404	2.4424	3.4025	3.0171	2.6197	3.7773	3.7773
N2	1.1644		2.5942	3.2152	3.5226	4.5318	3.7929	3.0988	4.5194	4.5194
C3	1.4299	2.5942		1.0868	1.3442	2.0792	2.5353	2.7041	3.2470	3.2470
H4	2.1404	3.2152	1.0868		2.1172	2.3953	3.5128	3.7850	4.1437	4.1437
C5	2.4424	3.5226	1.3442	2.1172		1.0891	1.4958	2.1589	2.1420	2.1420
H6	3.4025	4.5318	2.0792	2.3953	1.0891		2.2099	3.1114	2.5633	2.5633
C7	3.0171	3.7929	2.5353	3.5128	1.4958	2.2099		1.0932	1.0979	1.0979
H8	2.6197	3.0988	2.7041	3.7850	2.1589	3.1114	1.0932		1.7793	1.7793
H9	3.7773	4.5194	3.2470	4.1437	2.1420	2.5633	1.0979	1.7793		1.7602
H10	3.7773	4.5194	3.2470	4.1437	2.1420	2.5633	1.0979	1.7793	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.864	C1	C3	C5	123.361
N2	C1	C3	179.177	C3	C5	H6	117.022
C3	C5	C7	126.352	H4	C3	C5	120.775
C5	C7	H8	112.065	C5	C7	H9	110.412
C5	C7	H10	110.412	H6	C5	C7	116.626
H8	C7	H9	108.600	H8	C7	H10	108.600
H9	C7	H10	106.573

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)

using model chemistry: G3B3

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	CHELPG	ESP
1	C	0.315	0.477	0.529
2	N	-0.478	-0.484	-0.491
3	C	-0.157	-0.366	-0.520
4	H	0.182	0.169	0.220
5	C	-0.051	0.048	0.160
6	H	0.154	0.086	0.083
7	C	-0.502	-0.084	-0.320
8	H	0.188	0.060	0.124
9	H	0.174	0.047	0.107
10	H	0.174	0.047	0.107

	x	y	z	Total
	3.995	1.169	0.000	4.163
CHELPG	3.950	1.182	0.000	4.124
AIM
ESP	3.997	1.165	0.000	4.163

<r²>	126.659
(<r²>)^1/2	11.254

All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)