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	hartrees
Energy at 0K	-249.395187
Energy at 298.15K	-249.401945
Nuclear repulsion energy	197.980248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3088	2.49
2	A	3164	3052	8.50
3	A	3134	3023	20.86
4	A	3126	3015	24.54
5	A	3097	2987	0.64
6	A	3044	2936	28.33
7	A	3026	2919	10.34
8	A	2326	2243	22.89
9	A	1693	1633	18.99
10	A	1474	1422	7.20
11	A	1468	1417	6.84
12	A	1448	1397	5.01
13	A	1410	1360	0.86
14	A	1386	1337	1.64
15	A	1318	1271	2.68
16	A	1275	1230	0.06
17	A	1242	1198	0.99
18	A	1131	1091	0.46
19	A	1081	1043	3.23
20	A	1044	1007	5.04
21	A	982	947	0.77
22	A	968	934	4.77
23	A	870	840	3.76
24	A	794	766	8.08
25	A	748	721	32.77
26	A	672	648	2.42
27	A	557	537	1.65
28	A	396	382	0.22
29	A	351	339	0.02
30	A	244	235	0.98
31	A	209	202	2.38
32	A	136	131	5.36
33	A	52	50	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.790	-0.102	-0.079
N2	-2.531	-1.000	-0.053
C3	-0.905	1.019	-0.118
H4	-1.364	1.977	-0.367
C5	0.413	0.929	0.135
H6	0.993	1.855	0.070
C7	1.168	-0.308	0.494
H8	0.512	-1.186	0.413
H9	1.462	-0.231	1.555
C10	2.425	-0.499	-0.360
H11	2.168	-0.605	-1.422
H12	3.111	0.355	-0.260
H13	2.967	-1.402	-0.050

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1645	1.4288	2.1420	2.4418	3.4056	3.0197	2.5910	3.6418	4.2429	4.2097	4.9248	4.9307
N2	1.1645		2.5931	3.2130	3.5251	4.5373	3.8029	3.0843	4.3730	4.9914	4.9111	5.8060	5.5126
C3	1.4288	2.5931		1.0908	1.3454	2.0828	2.5366	2.6743	3.1572	3.6682	3.7128	4.0728	4.5671
H4	2.1420	3.2130	1.0908		2.1229	2.4000	3.5175	3.7590	4.0692	4.5262	4.5003	4.7603	5.5019
C5	2.4418	3.5251	1.3454	2.1229		1.0944	1.4934	2.1357	2.1131	2.5165	2.8033	2.7859	3.4627
H6	3.4056	4.5373	2.0828	2.4000	1.0944		2.2116	3.0980	2.6039	2.7889	3.1079	2.6159	3.8106
C7	3.0197	3.8029	2.5366	3.5175	1.4934	2.2116		1.0987	1.1036	1.5318	2.1821	2.1868	2.1745
H8	2.5910	3.0843	2.6743	3.7590	2.1357	3.0980	1.0987		1.7656	2.1751	2.5400	3.0953	2.5074
H9	3.6418	4.3730	3.1572	4.0692	2.1131	2.6039	1.1036	1.7656		2.1599	3.0826	2.5207	2.4920
C10	4.2429	4.9914	3.6682	4.5262	2.5165	2.7889	1.5318	2.1751	2.1599		1.0984	1.0994	1.0978
H11	4.2097	4.9111	3.7128	4.5003	2.8033	3.1079	2.1821	2.5400	3.0826	1.0984		1.7779	1.7767
H12	4.9248	5.8060	4.0728	4.7603	2.7859	2.6159	2.1868	3.0953	2.5207	1.0994	1.7779		1.7757
H13	4.9307	5.5126	4.5671	5.5019	3.4627	3.8106	2.1745	2.5074	2.4920	1.0978	1.7767	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.807	C1	C3	C5	123.306
N2	C1	C3	178.663	C3	C5	H6	116.846
C3	C5	C7	126.568	H4	C3	C5	120.887
C5	C7	H8	110.024	C5	C7	H9	107.970
C5	C7	C10	112.573	H6	C5	C7	116.586
C7	C10	H11	111.051	C7	C10	H12	111.358
C7	C10	H13	110.480	H8	C7	H9	106.584
H8	C7	C10	110.474	H9	C7	C10	109.000
H11	C10	H12	107.983	H11	C10	H13	107.996
H12	C10	H13	107.836

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

using model chemistry: B3PW91/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	-0.372
2	N	-0.275
3	C	0.948
4	H	-0.521
5	C	0.925
6	H	-0.617
7	C	0.288
8	H	-0.243
9	H	-0.111
10	C	0.408
11	H	-0.138
12	H	-0.133
13	H	-0.160

	x	y	z	Total
	3.598	2.465	0.154	4.364
CHELPG
AIM
ESP

	x	y	z
x	13.579	0.954	0.347
y	0.954	9.577	-0.141
z	0.347	-0.141	7.490

<r²>	205.374
(<r²>)^1/2	14.331

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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