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	hartrees
Energy at 0K	-249.428059
Energy at 298.15K	-249.434871
Nuclear repulsion energy	198.714475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3086	2.41
2	A	3182	3050	8.31
3	A	3154	3022	20.99
4	A	3146	3015	23.35
5	A	3118	2988	0.46
6	A	3061	2934	28.05
7	A	3050	2922	11.30
8	A	2348	2251	24.51
9	A	1709	1638	20.06
10	A	1483	1422	7.71
11	A	1476	1415	6.81
12	A	1460	1399	4.93
13	A	1417	1358	1.05
14	A	1392	1334	1.78
15	A	1324	1269	1.65
16	A	1284	1231	0.14
17	A	1247	1195	0.73
18	A	1138	1091	0.46
19	A	1088	1042	3.26
20	A	1049	1005	4.46
21	A	992	951	0.65
22	A	973	932	5.16
23	A	876	840	3.84
24	A	802	768	6.67
25	A	760	729	35.60
26	A	671	643	1.98
27	A	569	545	1.20
28	A	396	380	0.30
29	A	361	346	0.04
30	A	241	231	0.62
31	A	212	203	2.99
32	A	142	136	5.12
33	A	55	52	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.760	-0.112	-0.080
N2	-2.485	-1.018	-0.031
C3	-0.893	1.021	-0.151
H4	-1.359	1.958	-0.452
C5	0.418	0.960	0.134
H6	0.988	1.889	0.043
C7	1.180	-0.252	0.550
H8	0.507	-1.116	0.616
H9	1.577	-0.076	1.562
C10	2.346	-0.554	-0.395
H11	1.984	-0.765	-1.408
H12	3.043	0.292	-0.452
H13	2.906	-1.429	-0.044

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1620	1.4282	2.1406	2.4372	3.4010	3.0101	2.5752	3.7194	4.1411	4.0258	4.8337	4.8478
N2	1.1620		2.5900	3.2096	3.5175	4.5297	3.7897	3.0632	4.4642	4.8667	4.6837	5.6967	5.4065
C3	1.4282	2.5900		1.0893	1.3429	2.0800	2.5314	2.6668	3.1996	3.6090	3.6119	4.0135	4.5208
H4	2.1406	3.2096	1.0893		2.1208	2.3994	3.5123	3.7511	4.1008	4.4765	4.4167	4.7066	5.4612
C5	2.4372	3.5175	1.3429	2.1208		1.0930	1.4911	2.1331	2.1112	2.5075	2.7943	2.7708	3.4534
H6	3.4010	4.5297	2.0800	2.3994	1.0930		2.2085	3.0963	2.5530	2.8291	3.1848	2.6492	3.8332
C7	3.0101	3.7897	2.5314	3.5123	1.4911	2.2085		1.0971	1.1014	1.5303	2.1783	2.1836	2.1713
H8	2.5752	3.0632	2.6668	3.7511	2.1331	3.0963	1.0971		1.7669	2.1714	2.5298	3.0902	2.5068
H9	3.7194	4.4642	3.1996	4.1008	2.1112	2.5530	1.1014	1.7669		2.1563	3.0767	2.5182	2.4849
C10	4.1411	4.8667	3.6090	4.4765	2.5075	2.8291	1.5303	2.1714	2.1563		1.0966	1.0978	1.0963
H11	4.0258	4.6837	3.6119	4.4167	2.7943	3.1848	2.1783	2.5298	3.0767	1.0966		1.7756	1.7752
H12	4.8337	5.6967	4.0135	4.7066	2.7708	2.6492	2.1836	3.0902	2.5182	1.0978	1.7756		1.7738
H13	4.8478	5.4065	4.5208	5.4612	3.4534	3.8332	2.1713	2.5068	2.4849	1.0963	1.7752	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.834	C1	C3	C5	123.134
N2	C1	C3	178.694	C3	C5	H6	116.911
C3	C5	C7	126.484	H4	C3	C5	121.032
C5	C7	H8	110.082	C5	C7	H9	108.108
C5	C7	C10	112.174	H6	C5	C7	116.602
C7	C10	H11	110.959	C7	C10	H12	111.314
C7	C10	H13	110.422	H8	C7	H9	106.967
H8	C7	C10	110.387	H9	C7	C10	108.950
H11	C10	H12	108.027	H11	C10	H13	108.099
H12	C10	H13	107.894

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.339
2	N	-0.308
3	C	0.904
4	H	-0.497
5	C	0.942
6	H	-0.577
7	C	0.224
8	H	-0.212
9	H	-0.091
10	C	0.309
11	H	-0.114
12	H	-0.105
13	H	-0.136

	x	y	z	Total
	3.563	2.532	0.082	4.372
CHELPG
AIM
ESP

	x	y	z
x	13.328	0.954	0.346
y	0.954	9.540	-0.154
z	0.346	-0.154	7.507

<r²>	201.469
(<r²>)^1/2	14.194

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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