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	hartrees
Energy at 0K	-247.930374
Energy at 298.15K	-247.937553
Nuclear repulsion energy	197.523793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3358	3056	2.87
2	A'	3305	3008	6.82
3	A'	3229	2939	39.98
4	A'	3165	2880	19.56
5	A'	3151	2868	24.96
6	A'	2576	2345	58.02
7	A'	1844	1678	32.97
8	A'	1624	1478	3.01
9	A'	1591	1448	5.46
10	A'	1547	1408	4.60
11	A'	1505	1370	10.95
12	A'	1445	1315	4.36
13	A'	1408	1282	2.65
14	A'	1193	1086	1.33
15	A'	1122	1021	3.14
16	A'	1045	951	2.73
17	A'	943	858	2.33
18	A'	617	561	0.60
19	A'	553	504	0.34
20	A'	278	253	2.01
21	A'	161	147	5.30
22	A"	3225	2935	43.27
23	A"	3169	2884	11.38
24	A"	1617	1472	7.14
25	A"	1401	1275	0.55
26	A"	1215	1106	3.45
27	A"	1104	1005	35.98
28	A"	945	860	10.97
29	A"	805	732	0.04
30	A"	541	492	6.39
31	A"	299	272	0.02
32	A"	192	174	0.04
33	A"	131	119	4.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.510	2.742	0.000
C2	-0.854	1.824	0.000
H3	1.052	0.869	0.000
C4	0.000	0.667	0.000
H5	-1.562	-0.674	0.000
C6	-0.493	-0.557	0.000
H7	-0.024	-2.411	0.864
H8	-0.024	-2.411	-0.864
C9	0.294	-1.834	0.000
H10	2.271	-2.674	0.000
H11	2.160	-1.165	-0.878
H12	2.160	-1.165	0.878
C13	1.810	-1.694	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1289	3.1735	2.5663	3.4170	3.4527	5.4328	5.4328	4.9187	6.6054	5.4319	5.4319	5.5413
C2	1.1289		2.1315	1.4375	2.5962	2.4079	4.4011	4.4011	3.8332	5.4766	4.3343	4.3343	4.4128
H3	3.1735	2.1315		1.0709	3.0358	2.1025	3.5589	3.5589	2.8073	3.7470	2.4772	2.4772	2.6735
C4	2.5663	1.4375	1.0709		2.0593	1.3199	3.1977	3.1977	2.5182	4.0399	2.9652	2.9652	2.9754
H5	3.4170	2.5962	3.0358	2.0593		1.0759	2.4760	2.4760	2.1884	4.3235	3.8558	3.8558	3.5230
C6	3.4527	2.4079	2.1025	1.3199	1.0759		2.0986	2.0986	1.4994	3.4812	2.8596	2.8596	2.5681
H7	5.4328	4.4011	3.5589	3.1977	2.4760	2.0986		1.7279	1.0867	2.4661	3.0589	2.5146	2.1499
H8	5.4328	4.4011	3.5589	3.1977	2.4760	2.0986	1.7279		1.0867	2.4661	2.5146	3.0589	2.1499
C9	4.9187	3.8332	2.8073	2.5182	2.1884	1.4994	1.0867	1.0867		2.1484	2.1682	2.1682	1.5224
H10	6.6054	5.4766	3.7470	4.0399	4.3235	3.4812	2.4661	2.4661	2.1484		1.7493	1.7493	1.0825
H11	5.4319	4.3343	2.4772	2.9652	3.8558	2.8596	3.0589	2.5146	2.1682	1.7493		1.7558	1.0835
H12	5.4319	4.3343	2.4772	2.9652	3.8558	2.8596	2.5146	3.0589	2.1682	1.7493	1.7558		1.0835
C13	5.5413	4.4128	2.6735	2.9754	3.5230	2.5681	2.1499	2.1499	1.5224	1.0825	1.0835	1.0835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.056	C2	C4	H3	115.590
C2	C4	C6	121.615	H3	C4	C6	122.796
C4	C6	H5	118.174	C4	C6	C9	126.438
H5	C6	C9	115.388	C6	C9	H7	107.412
C6	C9	H8	107.412	C6	C9	C13	116.389
H7	C9	H8	105.318	H7	C9	C13	109.854
H8	C9	C13	109.854	C9	C13	H10	109.975
C9	C13	H11	111.508	C9	C13	H12	111.508
H10	C13	H11	107.729	H10	C13	H12	107.729
H11	C13	H12	108.237

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

using model chemistry: HF/cc-pVTZ

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	CHELPG	ESP
1	N	-0.130	-0.531	-0.508
2	C	-0.019	0.468	0.444
3	H	0.193	0.170	0.209
4	C	-0.187	-0.285	-0.343
5	H	0.178	0.117	0.132
6	C	-0.132	-0.097	-0.077
7	H	0.107	-0.017	0.015
8	H	0.107	-0.017	0.015
9	C	-0.117	0.231	0.142
10	H	0.118	0.037	0.057
11	H	0.104	0.034	0.056
12	H	0.104	0.034	0.056
13	C	-0.327	-0.145	-0.198

	x	y	z	Total
	2.348	-4.617	0.000	5.180
CHELPG
AIM
ESP	2.365	-4.589	0.000	5.162

	x	y	z
x	8.377	-1.505	0.000
y	-1.505	12.289	0.000
z	0.000	0.000	6.099

<r²>	225.846
(<r²>)^1/2	15.028

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

using model chemistry: HF/cc-pVTZ

States and conformations

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