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	hartrees
Energy at 0K	-249.359773
Energy at 298.15K	-249.366617
Nuclear repulsion energy	199.493608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3073	2.95
2	A	3170	3036	9.03
3	A	3152	3018	18.37
4	A	3143	3010	20.21
5	A	3109	2978	1.02
6	A	3060	2930	25.06
7	A	3043	2914	10.82
8	A	2356	2257	16.29
9	A	1708	1636	17.90
10	A	1500	1437	5.89
11	A	1493	1429	5.70
12	A	1473	1410	4.77
13	A	1416	1357	0.57
14	A	1398	1339	0.66
15	A	1333	1276	2.87
16	A	1289	1234	0.01
17	A	1246	1193	0.57
18	A	1138	1090	0.55
19	A	1087	1041	2.57
20	A	1043	999	4.01
21	A	1003	961	1.09
22	A	968	927	4.44
23	A	873	836	4.12
24	A	802	768	6.58
25	A	771	739	27.98
26	A	673	645	2.26
27	A	580	555	0.77
28	A	405	387	0.38
29	A	368	352	0.11
30	A	243	233	0.70
31	A	214	205	2.98
32	A	147	141	4.72
33	A	63	60	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.751	-0.111	-0.081
N2	-2.465	-1.021	-0.030
C3	-0.891	1.019	-0.151
H4	-1.357	1.950	-0.452
C5	0.413	0.962	0.135
H6	0.985	1.883	0.046
C7	1.170	-0.251	0.550
H8	0.495	-1.108	0.610
H9	1.564	-0.083	1.559
C10	2.336	-0.553	-0.393
H11	1.977	-0.764	-1.403
H12	3.027	0.292	-0.452
H13	2.897	-1.421	-0.044

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1572	1.4227	2.1314	2.4256	3.3881	2.9924	2.5528	3.6995	4.1227	4.0089	4.8093	4.8291
N2	1.1572		2.5798	3.1988	3.4989	4.5098	3.7611	3.0299	4.4320	4.8373	4.6562	5.6623	5.3767
C3	1.4227	2.5798		1.0837	1.3363	2.0742	2.5207	2.6505	3.1889	3.5974	3.6014	3.9958	4.5069
H4	2.1314	3.1988	1.0837		2.1109	2.3954	3.4983	3.7297	4.0884	4.4617	4.4032	4.6871	5.4432
C5	2.4256	3.4989	1.3363	2.1109		1.0875	1.4888	2.1250	2.1086	2.5037	2.7905	2.7610	3.4463
H6	3.3881	4.5098	2.0742	2.3954	1.0875		2.2002	3.0823	2.5474	2.8195	3.1763	2.6359	3.8180
C7	2.9924	3.7611	2.5207	3.4983	1.4888	2.2002		1.0926	1.0967	1.5293	2.1737	2.1783	2.1681
H8	2.5528	3.0299	2.6505	3.7297	2.1250	3.0823	1.0926		1.7591	2.1688	2.5230	3.0818	2.5087
H9	3.6995	4.4320	3.1889	4.0884	2.1086	2.5474	1.0967	1.7591		2.1516	3.0670	2.5152	2.4768
C10	4.1227	4.8373	3.5974	4.4617	2.5037	2.8195	1.5293	2.1688	2.1516		1.0916	1.0929	1.0913
H11	4.0089	4.6562	3.6014	4.4032	2.7905	3.1763	2.1737	2.5230	3.0670	1.0916		1.7664	1.7675
H12	4.8093	5.6623	3.9958	4.6871	2.7610	2.6359	2.1783	3.0818	2.5152	1.0929	1.7664		1.7659
H13	4.8291	5.3767	4.5069	5.4432	3.4463	3.8180	2.1681	2.5087	2.4768	1.0913	1.7675	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.851	C1	C3	C5	123.056
N2	C1	C3	179.097	C3	C5	H6	117.323
C3	C5	C7	126.236	H4	C3	C5	121.093
C5	C7	H8	109.865	C5	C7	H9	108.330
C5	C7	C10	112.106	H6	C5	C7	116.437
C7	C10	H11	110.963	C7	C10	H12	111.257
C7	C10	H13	110.542	H8	C7	H9	106.929
H8	C7	C10	110.523	H9	C7	C10	108.921
H11	C10	H12	107.917	H11	C10	H13	108.136
H12	C10	H13	107.898

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.284
2	N	-0.347
3	C	-0.216
4	H	0.149
5	C	-0.015
6	H	0.127
7	C	-0.278
8	H	0.149
9	H	0.137
10	C	-0.403
11	H	0.144
12	H	0.131
13	H	0.138

	x	y	z	Total
	3.325	2.466	0.052	4.140
CHELPG
AIM
ESP

	x	y	z
x	11.768	0.953	0.519
y	0.953	8.325	-0.270
z	0.519	-0.270	5.829

<r²>	199.088
(<r²>)^1/2	14.110

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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