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	hartrees
Energy at 0K	-249.266072
Energy at 298.15K	-249.272935
HF Energy	-249.266072
Nuclear repulsion energy	199.722885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3076	2.16
2	A	3162	3039	7.85
3	A	3133	3011	19.47
4	A	3126	3004	21.74
5	A	3096	2976	0.59
6	A	3051	2932	25.75
7	A	3033	2915	9.98
8	A	2354	2263	20.07
9	A	1703	1637	19.96
10	A	1500	1442	8.17
11	A	1494	1435	7.25
12	A	1475	1418	5.63
13	A	1426	1371	0.92
14	A	1405	1350	1.46
15	A	1339	1287	1.48
16	A	1292	1242	0.11
17	A	1253	1205	0.75
18	A	1144	1100	0.55
19	A	1093	1051	3.31
20	A	1045	1004	4.60
21	A	1008	969	0.95
22	A	973	935	4.79
23	A	876	842	4.12
24	A	807	776	7.38
25	A	768	738	35.72
26	A	679	652	2.03
27	A	578	556	1.27
28	A	402	386	0.30
29	A	366	351	0.03
30	A	244	234	0.76
31	A	215	207	2.89
32	A	144	138	4.87
33	A	61	58	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.765	-0.071	-0.075
N2	-2.486	-0.973	-0.066
C3	-0.929	0.991	-0.086
H4	-1.328	1.946	-0.277
C5	0.399	0.884	0.139
H6	0.972	1.770	0.100
C7	1.101	-0.376	0.412
H8	0.499	-1.217	0.088
H9	1.274	-0.457	1.489
C10	2.461	-0.418	-0.304
H11	2.313	-0.347	-1.381
H12	3.087	0.410	0.019
H13	2.974	-1.354	-0.087

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1538	1.3524	2.0739	2.3755	3.3033	2.9233	2.5428	3.4395	4.2470	4.2910	4.8772	4.9099
N2	1.1538		2.5063	3.1466	3.4367	4.4161	3.6674	2.9984	4.1011	4.9837	5.0145	5.7425	5.4730
C3	1.3524	2.5063		1.0526	1.3509	2.0619	2.4971	2.6354	3.0702	3.6776	3.7382	4.0590	4.5532
H4	2.0739	3.1466	1.0526		2.0701	2.3372	3.4303	3.6712	3.9576	4.4665	4.4421	4.6844	5.4256
C5	2.3755	3.4367	1.3509	2.0701		1.0557	1.4676	2.1041	2.0941	2.4783	2.7357	2.7320	3.4190
H6	3.3033	4.4161	2.0619	2.3372	1.0557		2.1723	3.0247	2.6416	2.6776	2.9108	2.5165	3.7158
C7	2.9233	3.6674	2.4971	3.4303	1.4676	2.1723		1.0844	1.0940	1.5376	2.1637	2.1717	2.1712
H8	2.5428	2.9984	2.6354	3.6712	2.1041	3.0247	1.0844		1.7728	2.1553	2.4911	3.0584	2.4852
H9	3.4395	4.1011	3.0702	3.9576	2.0941	2.6416	1.0940	1.7728		2.1509	3.0538	2.4899	2.4860
C10	4.2470	4.9837	3.6776	4.4665	2.4783	2.6776	1.5376	2.1553	2.1509		1.0891	1.0869	1.0895
H11	4.2910	5.0145	3.7382	4.4421	2.7357	2.9108	2.1637	2.4911	3.0538	1.0891		1.7696	1.7679
H12	4.8772	5.7425	4.0590	4.6844	2.7320	2.5165	2.1717	3.0584	2.4899	1.0869	1.7696		1.7712
H13	4.9099	5.4730	4.5532	5.4256	3.4190	3.7158	2.1712	2.4852	2.4860	1.0895	1.7679	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.624	C1	C3	C5	122.976
N2	C1	C3	179.582	C3	C5	H6	117.389
C3	C5	C7	124.694	H4	C3	C5	118.400
C5	C7	H8	110.171	C5	C7	H9	108.791
C5	C7	C10	111.088	H6	C5	C7	117.911
C7	C10	H11	109.736	C7	C10	H12	110.506
C7	C10	H13	110.301	H8	C7	H9	108.937
H8	C7	C10	109.347	H9	C7	C10	108.458
H11	C10	H12	108.830	H11	C10	H13	108.483
H12	C10	H13	108.940

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

using model chemistry: HSEh1PBE/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
1	C	-0.048
2	N	-0.093
3	C	-0.130
4	H	0.148
5	C	-0.097
6	H	0.129
7	C	-0.146
8	H	0.109
9	H	0.108
10	C	-0.289
11	H	0.108
12	H	0.093
13	H	0.107

	x	y	z	Total
	3.457	2.489	0.080	4.261
CHELPG
AIM
ESP

	x	y	z
x	12.591	0.914	0.430
y	0.914	8.928	-0.216
z	0.430	-0.216	6.640

<r²>	199.531
(<r²>)^1/2	14.126

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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