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	hartrees
Energy at 0K	-210.233542
Energy at 298.15K	-210.238117
Nuclear repulsion energy	142.044172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3073	3.81
2	A	3151	3046	7.88
3	A	3117	3013	2.59
4	A	3023	2922	8.81
5	A	2330	2252	17.45
6	A	1688	1632	16.18
7	A	1483	1433	17.15
8	A	1432	1384	4.97
9	A	1405	1358	3.62
10	A	1267	1224	0.74
11	A	1127	1090	0.23
12	A	968	935	14.65
13	A	902	871	2.31
14	A	672	649	1.49
15	A	398	385	0.16
16	A	159	153	4.83
17	A	3065	2962	9.69
18	A	1481	1431	7.83
19	A	1074	1038	0.46
20	A	994	961	0.88
21	A	756	731	37.16
22	A	534	516	2.43
23	A	292	282	2.92
24	A	150	145	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.223	0.249	0.000
N2	-2.223	-0.325	0.000
C3	0.000	0.980	0.000
H4	-0.097	2.058	0.000
C5	1.207	0.405	0.000
H6	2.066	1.066	0.000
C7	1.490	-1.057	0.000
H8	0.579	-1.653	0.000
H9	2.085	-1.328	0.876
H10	2.085	-1.328	-0.876

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1534	1.4246	2.1304	2.4343	3.3891	3.0107	2.6203	3.7680	3.7680
N2	1.1534		2.5779	3.1933	3.5066	4.5095	3.7845	3.1013	4.5096	4.5096
C3	1.4246	2.5779		1.0822	1.3367	2.0683	2.5241	2.6963	3.2318	3.2318
H4	2.1304	3.1933	1.0822		2.1053	2.3803	3.4963	3.7724	4.1228	4.1228
C5	2.4343	3.5066	1.3367	2.1053		1.0845	1.4896	2.1518	2.1315	2.1315
H6	3.3891	4.5095	2.0683	2.3803	1.0845		2.2002	3.0993	2.5494	2.5494
C7	3.0107	3.7845	2.5241	3.4963	1.4896	2.2002		1.0882	1.0929	1.0929
H8	2.6203	3.1013	2.6963	3.7724	2.1518	3.0993	1.0882		1.7720	1.7720
H9	3.7680	4.5096	3.2318	4.1228	2.1315	2.5494	1.0929	1.7720		1.7510
H10	3.7680	4.5096	3.2318	4.1228	2.1315	2.5494	1.0929	1.7720	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.719	C1	C3	C5	123.641
N2	C1	C3	178.967	C3	C5	H6	116.971
C3	C5	C7	126.441	H4	C3	C5	120.640
C5	C7	H8	112.241	C5	C7	H9	110.304
C5	C7	H10	110.304	H6	C5	C7	116.587
H8	C7	H9	108.670	H8	C7	H10	108.670
H9	C7	H10	106.461

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.055	0.551
2	N	-0.081	-0.510
3	C	-0.127	-0.534
4	H	0.143	0.224
5	C	-0.081	0.158
6	H	0.132	0.082
7	C	-0.266	-0.282
8	H	0.116	0.117
9	H	0.109	0.098
10	H	0.109	0.098

	x	y	z	Total
	4.089	1.133	0.000	4.244
CHELPG
AIM
ESP	4.095	1.132	0.000	4.248

	x	y	z
x	10.786	-0.179	0.000
y	-0.179	7.135	0.000
z	0.000	0.000	4.812

<r²>	126.272
(<r²>)^1/2	11.237

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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