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	hartrees
Energy at 0K	-249.420338
Energy at 298.15K	-249.427186
Nuclear repulsion energy	196.551786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3068	2.84
2	A'	3163	3045	8.10
3	A'	3122	3006	27.42
4	A'	3045	2932	19.99
5	A'	3019	2906	17.77
6	A'	2344	2256	28.66
7	A'	1710	1646	29.06
8	A'	1520	1464	6.87
9	A'	1473	1418	16.53
10	A'	1429	1376	8.52
11	A'	1388	1336	5.95
12	A'	1341	1291	1.97
13	A'	1304	1255	2.30
14	A'	1120	1079	2.85
15	A'	1077	1037	5.22
16	A'	994	957	1.89
17	A'	906	872	5.03
18	A'	582	560	0.58
19	A'	515	496	0.05
20	A'	260	251	1.33
21	A'	147	142	3.93
22	A"	3115	2999	30.45
23	A"	3038	2925	10.19
24	A"	1518	1461	11.08
25	A"	1299	1250	0.15
26	A"	1107	1065	1.74
27	A"	999	962	37.48
28	A"	854	822	9.93
29	A"	737	710	0.47
30	A"	498	479	5.70
31	A"	286	275	0.00
32	A"	183	176	0.13
33	A"	126	122	3.42

Atom	x (Å)	y (Å)	z (Å)
N1	-1.455	2.792	0.000
C2	-0.810	1.832	0.000
H3	1.073	0.832	0.000
C4	0.000	0.664	0.000
H5	-1.599	-0.677	0.000
C6	-0.516	-0.571	0.000
H7	-0.061	-2.436	0.868
H8	-0.061	-2.436	-0.868
C9	0.264	-1.845	0.000
H10	2.252	-2.695	0.000
H11	2.137	-1.175	-0.885
H12	2.137	-1.175	0.885
C13	1.780	-1.710	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1565	3.1990	2.5782	3.4720	3.4923	5.4800	5.4800	4.9460	6.6218	5.4250	5.4250	5.5435
C2	1.1565		2.1326	1.4218	2.6299	2.4214	4.4193	4.4193	3.8312	5.4654	4.3033	4.3033	4.3877
H3	3.1990	2.1326		1.0862	3.0690	2.1200	3.5662	3.5662	2.7968	3.7186	2.4384	2.4384	2.6381
C4	2.5782	1.4218	1.0862		2.0870	1.3386	3.2195	3.2195	2.5231	4.0437	2.9554	2.9554	2.9666
H5	3.4720	2.6299	3.0690	2.0870		1.0887	2.4932	2.4932	2.1999	4.3481	3.8725	3.8725	3.5335
C6	3.4923	2.4214	2.1200	1.3386	1.0887		2.1064	2.1064	1.4939	3.4885	2.8614	2.8614	2.5622
H7	5.4800	4.4193	3.5662	3.2195	2.4932	2.1064		1.7362	1.0991	2.4837	3.0811	2.5339	2.1605
H8	5.4800	4.4193	3.5662	3.2195	2.4932	2.1064	1.7362		1.0991	2.4837	2.5339	3.0811	2.1605
C9	4.9460	3.8312	2.7968	2.5231	2.1999	1.4939	1.0991	1.0991		2.1614	2.1772	2.1772	1.5213
H10	6.6218	5.4654	3.7186	4.0437	4.3481	3.4885	2.4837	2.4837	2.1614		1.7620	1.7620	1.0925
H11	5.4250	4.3033	2.4384	2.9554	3.8725	2.8614	3.0811	2.5339	2.1772	1.7620		1.7698	1.0938
H12	5.4250	4.3033	2.4384	2.9554	3.8725	2.8614	2.5339	3.0811	2.1772	1.7620	1.7698		1.0938
C13	5.5435	4.3877	2.6381	2.9666	3.5335	2.5622	2.1605	2.1605	1.5213	1.0925	1.0938	1.0938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.118	C2	C4	H3	115.846
C2	C4	C6	122.581	H3	C4	C6	121.573
C4	C6	H5	118.220	C4	C6	C9	125.847
H5	C6	C9	115.934	C6	C9	H7	107.678
C6	C9	H8	107.678	C6	C9	C13	116.371
H7	C9	H8	104.338	H7	C9	C13	110.032
H8	C9	C13	110.032	C9	C13	H10	110.494
C9	C13	H11	111.676	C9	C13	H12	111.676
H10	C13	H11	107.399	H10	C13	H12	107.399
H11	C13	H12	107.994

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

using model chemistry: B3PW91/6-311G*

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	-0.277
2	C	0.120
3	H	0.251
4	C	-0.231
5	H	0.232
6	C	-0.139
7	H	0.243
8	H	0.243
9	C	-0.449
10	H	0.237
11	H	0.235
12	H	0.235
13	C	-0.701

	x	y	z	Total
	2.132	-4.422	0.000	4.909
CHELPG
AIM
ESP

<r²>	226.166
(<r²>)^1/2	15.039

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

using model chemistry: B3PW91/6-311G*

States and conformations

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