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	hartrees
Energy at 0K	-249.568249
Energy at 298.15K	-249.575043
HF Energy	-249.568249
Nuclear repulsion energy	199.013640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3073	3.92
2	A	3138	3038	10.01
3	A	3105	3006	26.36
4	A	3098	3000	28.46
5	A	3071	2973	0.86
6	A	3029	2933	29.68
7	A	3010	2915	13.56
8	A	2300	2227	16.96
9	A	1671	1618	17.31
10	A	1516	1468	5.63
11	A	1510	1462	5.52
12	A	1490	1442	5.10
13	A	1428	1383	0.53
14	A	1409	1365	0.71
15	A	1338	1296	2.96
16	A	1292	1251	0.15
17	A	1254	1215	0.66
18	A	1141	1105	0.54
19	A	1088	1054	3.40
20	A	1021	989	5.07
21	A	1000	969	0.79
22	A	959	928	3.74
23	A	861	834	3.62
24	A	801	776	7.52
25	A	765	740	32.20
26	A	669	648	1.41
27	A	569	551	1.15
28	A	389	377	0.21
29	A	358	347	0.03
30	A	238	230	0.57
31	A	212	205	2.94
32	A	141	136	4.66
33	A	57	56	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.753	-0.120	-0.078
N2	-2.484	-1.014	-0.027
C3	-0.890	1.016	-0.159
H4	-1.363	1.938	-0.474
C5	0.416	0.967	0.132
H6	0.984	1.889	0.034
C7	1.187	-0.239	0.565
H8	0.518	-1.096	0.662
H9	1.605	-0.038	1.558
C10	2.335	-0.565	-0.403
H11	1.950	-0.803	-1.396
H12	3.024	0.278	-0.499
H13	2.903	-1.424	-0.042

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1556	1.4295	2.1321	2.4353	3.3969	3.0122	2.5799	3.7360	4.1256	3.9902	4.8123	4.8357
N2	1.1556		2.5846	3.1893	3.5154	4.5227	3.7987	3.0810	4.4925	4.8552	4.6463	5.6774	5.4031
C3	1.4295	2.5846		1.0834	1.3382	2.0755	2.5319	2.6668	3.2059	3.5997	3.5921	3.9969	4.5113
H4	2.1321	3.1893	1.0834		2.1151	2.4013	3.5100	3.7456	4.1034	4.4661	4.3978	4.6904	5.4489
C5	2.4353	3.5154	1.3382	2.1151		1.0872	1.4953	2.1318	2.1110	2.5130	2.7962	2.7701	3.4545
H6	3.3969	4.5227	2.0755	2.4013	1.0872		2.2021	3.0849	2.5335	2.8350	3.1973	2.6534	3.8296
C7	3.0122	3.7987	2.5319	3.5100	1.4953	2.2021		1.0916	1.0956	1.5366	2.1784	2.1845	2.1722
H8	2.5799	3.0810	2.6668	3.7456	2.1318	3.0849	1.0916		1.7613	2.1727	2.5250	3.0849	2.5091
H9	3.7360	4.4925	3.2059	4.1034	2.1110	2.5335	1.0956	1.7613		2.1575	3.0705	2.5183	2.4835
C10	4.1256	4.8552	3.5997	4.4661	2.5130	2.8350	1.5366	2.1727	2.1575		1.0913	1.0925	1.0914
H11	3.9902	4.6463	3.5921	4.3978	2.7962	3.1973	2.1784	2.5250	3.0705	1.0913		1.7678	1.7681
H12	4.8123	5.6774	3.9969	4.6904	2.7701	2.6534	2.1845	3.0849	2.5183	1.0925	1.7678		1.7666
H13	4.8357	5.4031	4.5113	5.4489	3.4545	3.8296	2.1722	2.5091	2.4835	1.0914	1.7681	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.405	C1	C3	C5	123.227
N2	C1	C3	177.841	C3	C5	H6	117.313
C3	C5	C7	126.560	H4	C3	C5	121.368
C5	C7	H8	110.007	C5	C7	H9	108.139
C5	C7	C10	111.956	H6	C5	C7	116.122
C7	C10	H11	110.847	C7	C10	H12	111.257
C7	C10	H13	110.347	H8	C7	H9	107.274
H8	C7	C10	110.370	H9	C7	C10	108.949
H11	C10	H12	108.096	H11	C10	H13	108.205
H12	C10	H13	107.976

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

using model chemistry: TPSSh/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	-0.026
2	N	-0.110
3	C	-0.114
4	H	0.126
5	C	-0.080
6	H	0.104
7	C	-0.082
8	H	0.082
9	H	0.078
10	C	-0.219
11	H	0.085
12	H	0.070
13	H	0.083

	x	y	z	Total
	3.427	2.469	0.061	4.224
CHELPG
AIM
ESP

	x	y	z
x	12.807	0.954	0.428
y	0.954	9.061	-0.226
z	0.428	-0.226	6.689

<r²>	200.575
(<r²>)^1/2	14.162

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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