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	hartrees
Energy at 0K	-247.930841
Energy at 298.15K	-247.938045
Nuclear repulsion energy	200.097173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3047	3.78
2	A	3295	2999	12.14
3	A	3237	2946	29.43
4	A	3231	2940	39.96
5	A	3211	2922	13.91
6	A	3161	2877	22.10
7	A	3158	2874	30.57
8	A	2574	2343	42.49
9	A	1835	1670	25.73
10	A	1624	1478	6.93
11	A	1615	1470	5.31
12	A	1606	1461	3.84
13	A	1543	1405	1.34
14	A	1536	1398	0.76
15	A	1462	1330	5.76
16	A	1402	1276	0.25
17	A	1355	1233	1.42
18	A	1237	1126	0.49
19	A	1196	1088	3.43
20	A	1117	1017	2.06
21	A	1082	985	2.94
22	A	1016	924	5.29
23	A	909	827	4.18
24	A	869	791	13.57
25	A	837	762	32.95
26	A	721	656	1.52
27	A	625	569	0.59
28	A	438	398	0.82
29	A	402	366	0.05
30	A	264	240	1.05
31	A	237	216	2.73
32	A	161	147	5.55
33	A	61	56	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.761	-0.128	-0.079
N2	-2.466	-1.008	-0.029
C3	-0.887	1.013	-0.154
H4	-1.352	1.929	-0.459
C5	0.402	0.959	0.129
H6	0.958	1.877	0.035
C7	1.186	-0.242	0.561
H8	0.535	-1.100	0.656
H9	1.592	-0.038	1.548
C10	2.335	-0.553	-0.400
H11	1.961	-0.794	-1.387
H12	3.011	0.290	-0.493
H13	2.906	-1.400	-0.041

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1289	1.4391	2.1311	2.4301	3.3798	3.0177	2.5996	3.7280	4.1305	4.0006	4.8076	4.8379
N2	1.1289		2.5678	3.1705	3.4818	4.4776	3.7778	3.0798	4.4602	4.8369	4.6355	5.6474	5.3869
C3	1.4391	2.5678		1.0718	1.3207	2.0454	2.5257	2.6722	3.1850	3.5905	3.5904	3.9781	4.4968
H4	2.1311	3.1705	1.0718		2.0886	2.3622	3.4914	3.7386	4.0697	4.4448	4.3870	4.6602	5.4210
C5	2.4301	3.4818	1.3207	2.0886		1.0766	1.4975	2.1298	2.1033	2.5107	2.7931	2.7637	3.4448
H6	3.3798	4.4776	2.0454	2.3622	1.0766		2.1946	3.0700	2.5219	2.8267	3.1872	2.6477	3.8131
C7	3.0177	3.7778	2.5257	3.4914	1.4975	2.1946		1.0813	1.0862	1.5302	2.1685	2.1732	2.1600
H8	2.5996	3.0798	2.6722	3.7386	2.1298	3.0700	1.0813		1.7433	2.1570	2.5102	3.0623	2.4898
H9	3.7280	4.4602	3.1850	4.0697	2.1033	2.5219	1.0862	1.7433		2.1474	3.0533	2.5068	2.4713
C10	4.1305	4.8369	3.5905	4.4448	2.5107	2.8267	1.5302	2.1570	2.1474		1.0832	1.0843	1.0826
H11	4.0006	4.6355	3.5904	4.3870	2.7931	3.1872	2.1685	2.5102	3.0533	1.0832		1.7541	1.7535
H12	4.8076	5.6474	3.9781	4.6602	2.7637	2.6477	2.1732	3.0623	2.5068	1.0843	1.7541		1.7521
H13	4.8379	5.3869	4.4968	5.4210	3.4448	3.8131	2.1600	2.4898	2.4713	1.0826	1.7535	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.374	C1	C3	C5	123.357
N2	C1	C3	178.715	C3	C5	H6	116.765
C3	C5	C7	127.218	H4	C3	C5	121.269
C5	C7	H8	110.310	C5	C7	H9	107.927
C5	C7	C10	112.032	H6	C5	C7	116.017
C7	C10	H11	110.992	C7	C10	H12	111.296
C7	C10	H13	110.346	H8	C7	H9	107.089
H8	C7	C10	110.189	H9	C7	C10	109.136
H11	C10	H12	108.054	H11	C10	H13	108.119
H12	C10	H13	107.910

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.021	0.546	0.528
2	N	-0.118	-0.573	-0.533
3	C	-0.185	-0.375	-0.435
4	H	0.186	0.172	0.222
5	C	-0.122	-0.059	-0.113
6	H	0.167	0.123	0.148
7	C	-0.157	0.268	0.226
8	H	0.122	-0.005	0.013
9	H	0.110	-0.038	-0.004
10	C	-0.287	-0.157	-0.250
11	H	0.104	0.029	0.080
12	H	0.091	0.035	0.059
13	H	0.110	0.034	0.060

	x	y	z	Total
	3.676	2.676	0.074	4.547
CHELPG
AIM
ESP	3.655	2.705	0.070	4.548

	x	y	z
x	11.880	0.842	0.446
y	0.842	8.330	-0.177
z	0.446	-0.177	6.417

<r²>	199.969
(<r²>)^1/2	14.141

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

using model chemistry: HF/cc-pVTZ

States and conformations

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