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	hartrees
Energy at 0K	-249.367892
Energy at 298.15K	-249.374773
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3088	1.74
2	A'	3197	3063	5.21
3	A'	3159	3026	22.87
4	A'	3065	2936	16.97
5	A'	3049	2921	13.94
6	A'	2357	2258	36.31
7	A'	1724	1652	30.37
8	A'	1478	1416	5.60
9	A'	1444	1383	14.79
10	A'	1403	1344	6.72
11	A'	1365	1307	6.08
12	A'	1333	1277	1.07
13	A'	1294	1240	2.15
14	A'	1123	1076	4.16
15	A'	1081	1036	5.69
16	A'	984	943	1.25
17	A'	918	879	5.03
18	A'	578	554	0.66
19	A'	509	487	0.04
20	A'	271	260	1.25
21	A'	152	146	4.61
22	A"	3144	3011	22.70
23	A"	3078	2948	5.81
24	A"	1471	1409	8.69
25	A"	1273	1219	0.30
26	A"	1092	1046	1.93
27	A"	996	954	32.73
28	A"	856	820	6.10
29	A"	732	701	0.80
30	A"	490	470	4.86
31	A"	267	256	0.00
32	A"	193	185	0.33
33	A"	134	128	3.26

Atom	x (Å)	y (Å)	z (Å)
N1	-1.455	2.788	0.000
C2	-0.813	1.821	0.000
H3	1.075	0.816	0.000
C4	0.000	0.650	0.000
H5	-1.605	-0.690	0.000
C6	-0.519	-0.584	0.000
H7	-0.046	-2.440	0.871
H8	-0.046	-2.440	-0.871
C9	0.271	-1.848	0.000
H10	2.274	-2.655	0.000
H11	2.117	-1.132	-0.887
H12	2.117	-1.132	0.887
C13	1.779	-1.680	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1604	3.2080	2.5860	3.4810	3.5000	5.4847	5.4847	4.9474	6.5981	5.3770	5.3770	5.5153
C2	1.1604		2.1394	1.4257	2.6328	2.4237	4.4170	4.4170	3.8265	5.4378	4.2537	4.2537	4.3561
H3	3.2080	2.1394		1.0879	3.0742	2.1224	3.5528	3.5528	2.7833	3.6723	2.3805	2.3805	2.5931
C4	2.5860	1.4257	1.0879		2.0908	1.3396	3.2116	3.2116	2.5134	4.0121	2.9059	2.9059	2.9313
H5	3.4810	2.6328	3.0742	2.0908		1.0906	2.5006	2.5006	2.2049	4.3486	3.8515	3.8515	3.5253
C6	3.5000	2.4237	2.1224	1.3396	1.0906		2.1041	2.1041	1.4907	3.4772	2.8349	2.8349	2.5456
H7	5.4847	4.4170	3.5528	3.2116	2.5006	2.1041		1.7421	1.1000	2.4880	3.0794	2.5284	2.1605
H8	5.4847	4.4170	3.5528	3.2116	2.5006	2.1041	1.7421		1.1000	2.4880	2.5284	3.0794	2.1605
C9	4.9474	3.8265	2.7833	2.5134	2.2049	1.4907	1.1000	1.1000		2.1596	2.1698	2.1698	1.5170
H10	6.5981	5.4378	3.6723	4.0121	4.3486	3.4772	2.4880	2.4880	2.1596		1.7695	1.7695	1.0939
H11	5.3770	4.2537	2.3805	2.9059	3.8515	2.8349	3.0794	2.5284	2.1698	1.7695		1.7738	1.0961
H12	5.3770	4.2537	2.3805	2.9059	3.8515	2.8349	2.5284	3.0794	2.1698	1.7695	1.7738		1.0961
C13	5.5153	4.3561	2.5931	2.9313	3.5253	2.5456	2.1605	2.1605	1.5170	1.0939	1.0961	1.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.792	C2	C4	H3	116.017
C2	C4	C6	122.402	H3	C4	C6	121.580
C4	C6	H5	118.349	C4	C6	C9	125.170
H5	C6	C9	116.481	C6	C9	H7	107.666
C6	C9	H8	107.666	C6	C9	C13	115.634
H7	C9	H8	104.721	H7	C9	C13	110.273
H8	C9	C13	110.273	C9	C13	H10	110.564
C9	C13	H11	111.248	C9	C13	H12	111.248
H10	C13	H11	107.800	H10	C13	H12	107.800
H11	C13	H12	108.033

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

using model chemistry: B1B95/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	N	-0.145
2	C	-0.992
3	H	-0.961
4	C	1.603
5	H	-0.701
6	C	0.574
7	H	-0.110
8	H	-0.110
9	C	0.554
10	H	-0.306
11	H	-0.080
12	H	-0.080
13	C	0.754

	x	y	z	Total
	2.216	-4.570	0.000	5.079
CHELPG
AIM
ESP

	x	y	z
x	9.472	-1.967	0.000
y	-1.967	13.990	0.000
z	0.000	0.000	7.092

<r²>	225.080
(<r²>)^1/2	15.003

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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