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	hartrees
Energy at 0K	-249.497562
Energy at 298.15K	-249.504326
HF Energy	-249.497562
Nuclear repulsion energy	195.605485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3077	2.45
2	A'	3172	3053	8.36
3	A'	3125	3008	29.89
4	A'	3046	2932	22.03
5	A'	3020	2906	19.77
6	A'	2302	2216	34.64
7	A'	1688	1625	28.08
8	A'	1526	1469	5.39
9	A'	1479	1424	12.76
10	A'	1432	1378	5.04
11	A'	1382	1330	9.49
12	A'	1339	1289	1.63
13	A'	1298	1249	1.42
14	A'	1112	1070	2.14
15	A'	1066	1026	5.45
16	A'	986	949	1.59
17	A'	895	861	4.67
18	A'	572	550	0.31
19	A'	501	482	0.04
20	A'	253	244	1.15
21	A'	143	138	4.00
22	A"	3118	3001	31.50
23	A"	3043	2929	9.29
24	A"	1522	1465	8.49
25	A"	1290	1242	0.47
26	A"	1103	1061	2.07
27	A"	997	960	37.20
28	A"	846	814	6.80
29	A"	733	705	0.38
30	A"	486	467	4.29
31	A"	275	265	0.02
32	A"	176	170	0.07
33	A"	124	120	3.53

Atom	x (Å)	y (Å)	z (Å)
N1	-1.464	2.811	0.000
C2	-0.828	1.834	0.000
H3	1.071	0.847	0.000
C4	0.000	0.663	0.000
H5	-1.601	-0.694	0.000
C6	-0.518	-0.581	0.000
H7	-0.047	-2.447	0.873
H8	-0.047	-2.447	-0.873
C9	0.271	-1.861	0.000
H10	2.273	-2.690	0.000
H11	2.141	-1.167	-0.887
H12	2.141	-1.167	0.887
C13	1.795	-1.707	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1658	3.2067	2.5997	3.5080	3.5209	5.5153	5.5153	4.9833	6.6505	5.4414	5.4414	5.5703
C2	1.1658		2.1401	1.4344	2.6436	2.4341	4.4385	4.4385	3.8544	5.4849	4.3139	4.3139	4.4062
H3	3.2067	2.1401		1.0864	3.0845	2.1357	3.5865	3.5865	2.8229	3.7359	2.4471	2.4471	2.6542
C4	2.5997	1.4344	1.0864		2.0988	1.3467	3.2305	3.2305	2.5377	4.0507	2.9529	2.9529	2.9723
H5	3.5080	2.6436	3.0845	2.0988		1.0891	2.5000	2.5000	2.2058	4.3579	3.8751	3.8751	3.5434
C6	3.5209	2.4341	2.1357	1.3467	1.0891		2.1140	2.1140	1.5037	3.4986	2.8641	2.8641	2.5722
H7	5.5153	4.4385	3.5865	3.2305	2.5000	2.1140		1.7460	1.0990	2.4906	3.0867	2.5356	2.1685
H8	5.5153	4.4385	3.5865	3.2305	2.5000	2.1140	1.7460		1.0990	2.4906	2.5356	3.0867	2.1685
C9	4.9833	3.8544	2.8229	2.5377	2.2058	1.5037	1.0990	1.0990		2.1668	2.1831	2.1831	1.5311
H10	6.6505	5.4849	3.7359	4.0507	4.3579	3.4986	2.4906	2.4906	2.1668		1.7680	1.7680	1.0937
H11	5.4414	4.3139	2.4471	2.9529	3.8751	2.8641	3.0867	2.5356	2.1831	1.7680		1.7746	1.0950
H12	5.4414	4.3139	2.4471	2.9529	3.8751	2.8641	2.5356	3.0867	2.1831	1.7680	1.7746		1.0950
C13	5.5703	4.4062	2.6542	2.9723	3.5434	2.5722	2.1685	2.1685	1.5311	1.0937	1.0950	1.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	177.784	C2	C4	H3	115.507
C2	C4	C6	122.113	H3	C4	C6	122.380
C4	C6	H5	118.621	C4	C6	C9	125.728
H5	C6	C9	115.651	C6	C9	H7	107.609
C6	C9	H8	107.609	C6	C9	C13	115.890
H7	C9	H8	105.191	H7	C9	C13	109.985
H8	C9	C13	109.985	C9	C13	H10	110.162
C9	C13	H11	111.385	C9	C13	H12	111.385
H10	C13	H11	107.757	H10	C13	H12	107.757
H11	C13	H12	108.249

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

using model chemistry: TPSSh/6-31+G**

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	N	-0.431
2	C	-0.621
3	H	0.182
4	C	0.631
5	H	0.172
6	C	0.064
7	H	0.175
8	H	0.175
9	C	-0.288
10	H	0.167
11	H	0.167
12	H	0.167
13	C	-0.562

	x	y	z	Total
	2.213	-4.587	0.000	5.093
CHELPG
AIM
ESP

	x	y	z
x	8.862	-2.065	0.000
y	-2.065	13.882	0.000
z	0.000	0.000	6.431

<r²>	228.240
(<r²>)^1/2	15.108

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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