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	hartrees
Energy at 0K	-248.103047
Energy at 298.15K	-248.109779
Nuclear repulsion energy	200.297635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3054	1.36
2	A	3072	3022	7.11
3	A	3062	3012	13.06
4	A	3050	3001	15.96
5	A	3003	2954	1.04
6	A	2974	2925	23.59
7	A	2947	2899	7.33
8	A	2292	2255	15.01
9	A	1669	1642	20.72
10	A	1452	1429	13.93
11	A	1445	1421	13.77
12	A	1418	1395	9.10
13	A	1379	1357	2.29
14	A	1355	1333	6.56
15	A	1289	1268	0.47
16	A	1252	1231	0.21
17	A	1208	1188	0.62
18	A	1111	1093	1.29
19	A	1064	1047	3.99
20	A	1035	1018	4.91
21	A	968	952	6.17
22	A	949	934	1.00
23	A	873	859	6.74
24	A	784	771	8.36
25	A	737	725	45.52
26	A	669	658	2.92
27	A	570	561	2.45
28	A	398	391	0.17
29	A	358	353	0.12
30	A	243	239	0.43
31	A	207	204	3.31
32	A	141	139	4.67
33	A	61	60	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.733	-0.102	-0.083
N2	-2.435	-1.025	-0.033
C3	-0.889	1.023	-0.147
H4	-1.354	1.968	-0.446
C5	0.418	0.957	0.141
H6	1.006	1.881	0.057
C7	1.147	-0.260	0.538
H8	0.455	-1.120	0.575
H9	1.528	-0.122	1.569
C10	2.314	-0.546	-0.387
H11	1.968	-0.728	-1.416
H12	3.021	0.299	-0.418
H13	2.874	-1.434	-0.058

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1613	1.4074	2.1357	2.4076	3.3844	2.9504	2.5012	3.6549	4.0821	3.9832	4.7826	4.7954
N2	1.1613		2.5688	3.2097	3.4785	4.5055	3.7075	2.9550	4.3687	4.7862	4.6249	5.6281	5.3247
C3	1.4074	2.5688		1.0954	1.3393	2.0904	2.5020	2.6302	3.1771	3.5737	3.5825	3.9853	4.4942
H4	2.1357	3.2097	1.0954		2.1222	2.4143	3.4913	3.7218	4.0903	4.4468	4.3870	4.6825	5.4404
C5	2.4076	3.4785	1.3393	2.1222		1.0987	1.4740	2.1227	2.1065	2.4762	2.7688	2.7428	3.4336
H6	3.3844	4.5055	2.0904	2.4143	1.0987		2.1995	3.0953	2.5637	2.7921	3.1468	2.6054	3.8068
C7	2.9504	3.7075	2.5020	3.4913	1.4740	2.1995		1.1045	1.1075	1.5158	2.1705	2.1772	2.1712
H8	2.5012	2.9550	2.6302	3.7218	2.1227	3.0953	1.1045		1.7706	2.1702	2.5311	3.0963	2.5198
H9	3.6549	4.3687	3.1771	4.0903	2.1065	2.5637	1.1075	1.7706		2.1501	3.0777	2.5218	2.4862
C10	4.0821	4.7862	3.5737	4.4468	2.4762	2.7921	1.5158	2.1702	2.1501		1.1010	1.1024	1.1004
H11	3.9832	4.6249	3.5825	4.3870	2.7688	3.1468	2.1705	2.5311	3.0777	1.1010		1.7775	1.7784
H12	4.7826	5.6281	3.9853	4.6825	2.7428	2.6054	2.1772	3.0963	2.5218	1.1024	1.7775		1.7765
H13	4.7954	5.3247	4.4942	5.4404	3.4336	3.8068	2.1712	2.5198	2.4862	1.1004	1.7784	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.598	C1	C3	C5	122.427
N2	C1	C3	179.598	C3	C5	H6	117.717
C3	C5	C7	125.517	H4	C3	C5	120.974
C5	C7	H8	109.993	C5	C7	H9	108.540
C5	C7	C10	111.824	H6	C5	C7	116.755
C7	C10	H11	111.097	C7	C10	H12	111.537
C7	C10	H13	111.181	H8	C7	H9	106.343
H8	C7	C10	110.857	H9	C7	C10	109.101
H11	C10	H12	107.551	H11	C10	H13	107.779
H12	C10	H13	107.508

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

using model chemistry: LSDA/6-311G*

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	0.037
2	N	-0.219
3	C	-0.204
4	H	0.262
5	C	-0.150
6	H	0.235
7	C	-0.539
8	H	0.274
9	H	0.267
10	C	-0.721
11	H	0.260
12	H	0.243
13	H	0.257

	x	y	z	Total
	3.338	2.490	0.077	4.165
CHELPG
AIM
ESP

	x	y	z
x	12.308	1.011	0.532
y	1.011	8.796	-0.299
z	0.532	-0.299	6.089

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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