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	hartrees
Energy at 0K	-249.276557
Energy at 298.15K	-249.283433
Nuclear repulsion energy	198.425937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3079	5.81
2	A	3189	3042	11.91
3	A	3164	3018	25.16
4	A	3154	3008	27.20
5	A	3115	2971	1.91
6	A	3068	2926	30.17
7	A	3049	2908	15.20
8	A	2316	2209	21.24
9	A	1718	1638	15.75
10	A	1548	1476	10.62
11	A	1542	1470	9.52
12	A	1528	1458	7.45
13	A	1462	1394	3.07
14	A	1446	1379	0.67
15	A	1380	1316	0.78
16	A	1320	1259	0.11
17	A	1288	1228	0.64
18	A	1176	1121	1.29
19	A	1119	1068	3.39
20	A	1060	1011	4.75
21	A	1031	984	2.01
22	A	988	942	4.73
23	A	885	844	5.01
24	A	833	794	9.84
25	A	793	756	39.52
26	A	687	655	1.21
27	A	580	554	1.74
28	A	400	381	0.04
29	A	364	347	0.16
30	A	242	230	0.69
31	A	214	204	2.68
32	A	147	140	4.02
33	A	59	57	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.763	-0.105	-0.083
N2	-2.488	-1.025	-0.030
C3	-0.894	1.021	-0.151
H4	-1.354	1.956	-0.451
C5	0.419	0.965	0.135
H6	0.992	1.886	0.047
C7	1.179	-0.253	0.551
H8	0.507	-1.115	0.606
H9	1.573	-0.093	1.564
C10	2.351	-0.555	-0.395
H11	1.992	-0.767	-1.405
H12	3.043	0.291	-0.452
H13	2.912	-1.425	-0.044

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1730	1.4232	2.1330	2.4392	3.4009	3.0130	2.5777	3.7198	4.1502	4.0358	4.8365	4.8577
N2	1.1730		2.5961	3.2173	3.5264	4.5374	3.7923	3.0627	4.4608	4.8754	4.6936	5.7013	5.4146
C3	1.4232	2.5961		1.0846	1.3449	2.0846	2.5327	2.6637	3.2044	3.6161	3.6197	4.0162	4.5257
H4	2.1330	3.2173	1.0846		2.1138	2.3994	3.5073	3.7428	4.1019	4.4763	4.4184	4.7022	5.4586
C5	2.4392	3.5264	1.3449	2.1138		1.0880	1.4949	2.1340	2.1199	2.5151	2.8013	2.7728	3.4584
H6	3.4009	4.5374	2.0846	2.3994	1.0880		2.2048	3.0899	2.5598	2.8282	3.1850	2.6458	3.8281
C7	3.0130	3.7923	2.5327	3.5073	1.4949	2.2048		1.0944	1.0986	1.5359	2.1798	2.1854	2.1750
H8	2.5777	3.0627	2.6637	3.7428	2.1340	3.0899	1.0944		1.7602	2.1715	2.5241	3.0867	2.5106
H9	3.7198	4.4608	3.2044	4.1019	2.1199	2.5598	1.0986	1.7602		2.1578	3.0735	2.5247	2.4808
C10	4.1502	4.8754	3.6161	4.4763	2.5151	2.8282	1.5359	2.1715	2.1578		1.0930	1.0945	1.0928
H11	4.0358	4.6936	3.6197	4.4184	2.8013	3.1850	2.1798	2.5241	3.0735	1.0930		1.7697	1.7696
H12	4.8365	5.7013	4.0162	4.7022	2.7728	2.6458	2.1854	3.0867	2.5247	1.0945	1.7697		1.7684
H13	4.8577	5.4146	4.5257	5.4586	3.4584	3.8281	2.1750	2.5106	2.4808	1.0928	1.7696	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.895	C1	C3	C5	123.550
N2	C1	C3	179.395	C3	C5	H6	117.533
C3	C5	C7	126.135	H4	C3	C5	120.555
C5	C7	H8	110.045	C5	C7	H9	108.687
C5	C7	C10	112.161	H6	C5	C7	116.328
C7	C10	H11	110.904	C7	C10	H12	111.265
C7	C10	H13	110.532	H8	C7	H9	106.768
H8	C7	C10	110.160	H9	C7	C10	108.852
H11	C10	H12	108.000	H11	C10	H13	108.112
H12	C10	H13	107.903

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

using model chemistry: B1B95/6-31G

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	0.044
2	N	-0.279
3	C	-0.115
4	H	0.205
5	C	-0.062
6	H	0.165
7	C	-0.363
8	H	0.189
9	H	0.181
10	C	-0.459
11	H	0.171
12	H	0.157
13	H	0.168

	x	y	z	Total
	3.388	2.521	0.050	4.224
CHELPG
AIM
ESP

	x	y	z
x	11.357	1.210	0.628
y	1.210	7.939	-0.325
z	0.628	-0.325	5.117

<r²>	201.580
(<r²>)^1/2	14.198

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

using model chemistry: B1B95/6-31G

States and conformations

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