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	hartrees
Energy at 0K	-249.346062
Energy at 298.15K	-249.352864
HF Energy	-249.346062
Nuclear repulsion energy	199.475789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3063	2.14
2	A	3191	3022	8.29
3	A	3171	3003	18.62
4	A	3160	2992	20.53
5	A	3133	2967	0.47
6	A	3082	2918	24.89
7	A	3078	2915	9.13
8	A	2417	2288	17.56
9	A	1744	1651	16.05
10	A	1535	1454	6.30
11	A	1530	1449	7.42
12	A	1511	1431	4.49
13	A	1438	1362	1.70
14	A	1431	1355	0.31
15	A	1351	1280	1.68
16	A	1310	1240	0.01
17	A	1260	1193	0.48
18	A	1155	1094	0.68
19	A	1105	1047	3.36
20	A	1053	997	3.41
21	A	1013	959	1.16
22	A	977	925	4.30
23	A	883	836	3.77
24	A	814	771	5.76
25	A	777	736	37.87
26	A	674	638	1.88
27	A	583	552	0.66
28	A	412	390	0.26
29	A	374	355	0.06
30	A	240	227	0.85
31	A	209	198	3.01
32	A	154	145	4.57
33	A	37	35	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.761	-0.069	-0.078
N2	-2.474	-0.981	-0.065
C3	-0.927	1.000	-0.086
H4	-1.327	1.951	-0.277
C5	0.400	0.888	0.141
H6	0.975	1.770	0.107
C7	1.093	-0.380	0.412
H8	0.490	-1.218	0.079
H9	1.263	-0.467	1.491
C10	2.456	-0.419	-0.305
H11	2.305	-0.339	-1.382
H12	3.082	0.407	0.026
H13	2.966	-1.360	-0.093

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1575	1.3554	2.0759	2.3736	3.3018	2.9132	2.5324	3.4304	4.2378	4.2791	4.8678	4.9009
N2	1.1575		2.5129	3.1556	3.4342	4.4148	3.6489	2.9766	4.0807	4.9675	4.9985	5.7274	5.4536
C3	1.3554	2.5129		1.0494	1.3512	2.0613	2.4974	2.6372	3.0720	3.6752	3.7311	4.0545	4.5529
H4	2.0759	3.1556	1.0494		2.0704	2.3403	3.4306	3.6705	3.9597	4.4641	4.4341	4.6812	5.4248
C5	2.3736	3.4342	1.3512	2.0704		1.0535	1.4708	2.1090	2.0983	2.4766	2.7305	2.7273	3.4196
H6	3.3018	4.4148	2.0613	2.3403	1.0535		2.1753	3.0276	2.6462	2.6749	2.9046	2.5110	3.7152
C7	2.9132	3.6489	2.4974	3.4306	1.4708	2.1753		1.0851	1.0950	1.5401	2.1655	2.1735	2.1733
H8	2.5324	2.9766	2.6372	3.6705	2.1090	3.0276	1.0851		1.7762	2.1569	2.4907	3.0602	2.4868
H9	3.4304	4.0807	3.0720	3.9597	2.0983	2.6462	1.0950	1.7762		2.1558	3.0582	2.4933	2.4912
C10	4.2378	4.9675	3.6752	4.4641	2.4766	2.6749	1.5401	2.1569	2.1558		1.0906	1.0880	1.0910
H11	4.2791	4.9985	3.7311	4.4341	2.7305	2.9046	2.1655	2.4907	3.0582	1.0906		1.7728	1.7716
H12	4.8678	5.7274	4.0545	4.6812	2.7273	2.5110	2.1735	3.0602	2.4933	1.0880	1.7728		1.7746
H13	4.9009	5.4536	4.5529	5.4248	3.4196	3.7152	2.1733	2.4868	2.4912	1.0910	1.7716	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.806	C1	C3	C5	122.552
N2	C1	C3	179.728	C3	C5	H6	117.468
C3	C5	C7	124.441	H4	C3	C5	118.643
C5	C7	H8	110.295	C5	C7	H9	108.849
C5	C7	C10	110.661	H6	C5	C7	118.085
C7	C10	H11	109.621	C7	C10	H12	110.402
C7	C10	H13	110.206	H8	C7	H9	109.121
H8	C7	C10	109.267	H9	C7	C10	108.612
H11	C10	H12	108.924	H11	C10	H13	108.595
H12	C10	H13	109.056

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

using model chemistry: M06-2X/6-31G*

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	0.289
2	N	-0.468
3	C	-0.176
4	H	0.214
5	C	-0.086
6	H	0.178
7	C	-0.358
8	H	0.194
9	H	0.181
10	C	-0.485
11	H	0.178
12	H	0.163
13	H	0.176

	x	y	z	Total
	3.214	2.535	-0.014	4.094
CHELPG
AIM
ESP

	x	y	z
x	11.008	1.072	0.607
y	1.072	8.016	-0.351
z	0.607	-0.351	5.353

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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