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	hartrees
Energy at 0K	-249.381144
Energy at 298.15K	-249.387750
Nuclear repulsion energy	196.402966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3093	4.79
2	A	3070	3064	10.35
3	A	3038	3033	24.80
4	A	3032	3026	27.37
5	A	3007	3001	1.02
6	A	2962	2957	31.05
7	A	2939	2933	14.80
8	A	2206	2202	16.33
9	A	1610	1607	16.03
10	A	1440	1437	6.16
11	A	1434	1431	5.75
12	A	1419	1416	4.26
13	A	1374	1371	0.76
14	A	1345	1343	0.99
15	A	1283	1280	2.69
16	A	1242	1240	0.24
17	A	1216	1214	0.50
18	A	1101	1099	0.29
19	A	1044	1042	3.04
20	A	987	986	5.85
21	A	947	945	0.47
22	A	932	930	3.80
23	A	834	833	3.27
24	A	778	777	6.60
25	A	730	729	31.54
26	A	645	644	1.09
27	A	543	542	1.15
28	A	377	376	0.17
29	A	347	347	0.07
30	A	229	229	0.69
31	A	205	205	2.87
32	A	137	137	4.67
33	A	47	47	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.784	-0.114	-0.079
N2	-2.534	-1.020	-0.026
C3	-0.902	1.017	-0.158
H4	-1.368	1.960	-0.474
C5	0.424	0.969	0.133
H6	0.989	1.909	0.029
C7	1.210	-0.240	0.568
H8	0.542	-1.114	0.671
H9	1.637	-0.034	1.571
C10	2.373	-0.569	-0.406
H11	1.988	-0.817	-1.412
H12	3.067	0.287	-0.506
H13	2.950	-1.435	-0.035

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1774	1.4360	2.1513	2.4683	3.4334	3.0657	2.6405	3.7995	4.1946	4.0611	4.8861	4.9145
N2	1.1774		2.6131	3.2307	3.5679	4.5811	3.8701	3.1550	4.5740	4.9421	4.7330	5.7710	5.4989
C3	1.4360	2.6131		1.0983	1.3587	2.0989	2.5629	2.7042	3.2477	3.6475	3.6447	4.0508	4.5676
H4	2.1513	3.2307	1.0983		2.1363	2.4107	3.5459	3.7958	4.1471	4.5165	4.4554	4.7408	5.5103
C5	2.4683	3.5679	1.3587	2.1363		1.1011	1.5060	2.1544	2.1329	2.5406	2.8317	2.8033	3.4906
H6	3.4334	4.5811	2.0989	2.4107	1.1011		2.2261	3.1220	2.5645	2.8715	3.2406	2.6903	3.8768
C7	3.0657	3.8701	2.5629	3.5459	1.5060	2.2261		1.1049	1.1100	1.5524	2.2035	2.2085	2.1947
H8	2.6405	3.1550	2.7042	3.7958	2.1544	3.1220	1.1049		1.7819	2.1934	2.5526	3.1180	2.5294
H9	3.7995	4.5740	3.2477	4.1471	2.1329	2.5645	1.1100	1.7819		2.1769	3.1038	2.5420	2.5024
C10	4.1946	4.9421	3.6475	4.5165	2.5406	2.8715	1.5524	2.1934	2.1769		1.1048	1.1060	1.1048
H11	4.0611	4.7330	3.6447	4.4554	2.8317	3.2406	2.2035	2.5526	3.1038	1.1048		1.7899	1.7899
H12	4.8861	5.7710	4.0508	4.7408	2.8033	2.6903	2.2085	3.1180	2.5420	1.1060	1.7899		1.7886
H13	4.9145	5.4989	4.5676	5.5103	3.4906	3.8768	2.1947	2.5294	2.5024	1.1048	1.7899	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.538	C1	C3	C5	124.041
N2	C1	C3	178.248	C3	C5	H6	116.750
C3	C5	C7	126.843	H4	C3	C5	120.421
C5	C7	H8	110.255	C5	C7	H9	108.285
C5	C7	C10	112.326	H6	C5	C7	116.403
C7	C10	H11	110.919	C7	C10	H12	111.246
C7	C10	H13	110.234	H8	C7	H9	107.125
H8	C7	C10	110.122	H9	C7	C10	108.557
H11	C10	H12	108.117	H11	C10	H13	108.207
H12	C10	H13	108.007

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

using model chemistry: BLYP/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	-0.401
2	N	-0.186
3	C	1.146
4	H	-0.769
5	C	1.259
6	H	-0.849
7	C	0.840
8	H	-0.508
9	H	-0.383
10	C	0.843
11	H	-0.328
12	H	-0.315
13	H	-0.350

	x	y	z	Total
	3.534	2.453	0.071	4.302
CHELPG
AIM
ESP

	x	y	z
x	14.364	1.050	0.353
y	1.050	10.171	-0.187
z	0.353	-0.187	7.925

<r²>	206.946
(<r²>)^1/2	14.386

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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