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	hartrees
Energy at 0K	-249.351318
Energy at 298.15K	-249.357983
HF Energy	-249.351318
Nuclear repulsion energy	196.613237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3080	8.59
2	A	3075	3050	14.50
3	A	3049	3024	28.63
4	A	3040	3016	30.58
5	A	3012	2988	1.75
6	A	2975	2951	31.28
7	A	2942	2918	18.34
8	A	2232	2214	11.45
9	A	1627	1613	14.28
10	A	1499	1487	4.60
11	A	1492	1480	5.21
12	A	1472	1460	4.10
13	A	1405	1394	0.25
14	A	1391	1379	0.84
15	A	1319	1309	4.58
16	A	1270	1260	0.02
17	A	1237	1227	0.38
18	A	1121	1112	0.64
19	A	1066	1057	2.28
20	A	993	985	6.15
21	A	957	949	0.68
22	A	943	935	2.94
23	A	843	837	3.53
24	A	792	786	6.37
25	A	743	737	28.74
26	A	654	648	1.47
27	A	556	552	0.51
28	A	385	382	0.14
29	A	358	355	0.08
30	A	239	237	0.51
31	A	210	209	2.97
32	A	141	140	4.46
33	A	58	57	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.784	-0.118	-0.079
N2	-2.529	-1.022	-0.026
C3	-0.904	1.020	-0.159
H4	-1.377	1.954	-0.476
C5	0.419	0.971	0.132
H6	0.988	1.903	0.032
C7	1.212	-0.238	0.570
H8	0.547	-1.110	0.677
H9	1.636	-0.032	1.571
C10	2.373	-0.568	-0.407
H11	1.988	-0.816	-1.409
H12	3.066	0.284	-0.512
H13	2.953	-1.430	-0.041

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1725	1.4410	2.1483	2.4664	3.4327	3.0686	2.6441	3.7986	4.1942	4.0598	4.8862	4.9155
N2	1.1725		2.6132	3.2226	3.5615	4.5749	3.8685	3.1564	4.5691	4.9374	4.7279	5.7658	5.4967
C3	1.4410	2.6132		1.0939	1.3552	2.0966	2.5677	2.7092	3.2479	3.6493	3.6456	4.0529	4.5705
H4	2.1483	3.2226	1.0939		2.1360	2.4197	3.5505	3.7971	4.1486	4.5194	4.4566	4.7470	5.5125
C5	2.4664	3.5615	1.3552	2.1360		1.0972	1.5110	2.1543	2.1343	2.5447	2.8332	2.8099	3.4950
H6	3.4327	4.5749	2.0966	2.4197	1.0972		2.2196	3.1127	2.5557	2.8661	3.2351	2.6901	3.8700
C7	3.0686	3.8685	2.5677	3.5505	1.5110	2.2196		1.1015	1.1063	1.5522	2.2020	2.2088	2.1961
H8	2.6441	3.1564	2.7092	3.7971	2.1543	3.1127	1.1015		1.7738	2.1917	2.5522	3.1147	2.5312
H9	3.7986	4.5691	3.2479	4.1486	2.1343	2.5557	1.1063	1.7738		2.1774	3.1007	2.5458	2.5078
C10	4.1942	4.9374	3.6493	4.5194	2.5447	2.8661	1.5522	2.1917	2.1774		1.1015	1.1028	1.1017
H11	4.0598	4.7279	3.6456	4.4566	2.8332	3.2351	2.2020	2.5522	3.1007	1.1015		1.7821	1.7826
H12	4.8862	5.7658	4.0529	4.7470	2.8099	2.6901	2.2088	3.1147	2.5458	1.1028	1.7821		1.7808
H13	4.9155	5.4967	4.5705	5.5125	3.4950	3.8700	2.1961	2.5312	2.5078	1.1017	1.7826	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.192	C1	C3	C5	123.757
N2	C1	C3	178.183	C3	C5	H6	117.110
C3	C5	C7	127.158	H4	C3	C5	121.051
C5	C7	H8	110.111	C5	C7	H9	108.270
C5	C7	C10	112.341	H6	C5	C7	115.728
C7	C10	H11	111.019	C7	C10	H12	111.478
C7	C10	H13	110.539	H8	C7	H9	106.916
H8	C7	C10	110.203	H9	C7	C10	108.822
H11	C10	H12	107.888	H11	C10	H13	108.015
H12	C10	H13	107.759

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

using model chemistry: BLYP/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	0.326
2	N	-0.477
3	C	-0.147
4	H	0.156
5	C	-0.025
6	H	0.124
7	C	-0.277
8	H	0.156
9	H	0.144
10	C	-0.407
11	H	0.148
12	H	0.135
13	H	0.143

	x	y	z	Total
	3.302	2.396	0.047	4.080
CHELPG
AIM
ESP

	x	y	z
x	12.045	1.170	0.610
y	1.170	8.341	-0.340
z	0.610	-0.340	5.430

<r²>	205.444
(<r²>)^1/2	14.333

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

using model chemistry: BLYP/6-31G*

States and conformations

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