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	hartrees
Energy at 0K	-248.062774
Energy at 298.15K	-248.069520
Nuclear repulsion energy	197.033020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3062	1.04
2	A'	3101	3054	3.67
3	A'	3082	3036	11.47
4	A'	2984	2939	13.81
5	A'	2953	2909	8.35
6	A'	2291	2256	38.10
7	A'	1680	1655	35.35
8	A'	1440	1419	10.20
9	A'	1388	1367	29.16
10	A'	1362	1341	14.20
11	A'	1325	1305	3.67
12	A'	1276	1256	1.48
13	A'	1240	1222	1.66
14	A'	1104	1087	6.97
15	A'	1066	1050	7.27
16	A'	966	951	1.33
17	A'	912	899	8.36
18	A'	570	561	1.18
19	A'	498	490	0.41
20	A'	262	258	1.03
21	A'	143	141	4.05
22	A"	3063	3017	12.69
23	A"	2980	2936	2.60
24	A"	1433	1412	14.83
25	A"	1224	1205	0.13
26	A"	1048	1032	1.71
27	A"	947	933	37.09
28	A"	824	812	10.68
29	A"	707	696	1.30
30	A"	483	476	5.89
31	A"	280	275	0.12
32	A"	191	188	0.71
33	A"	133	131	3.01

Atom	x (Å)	y (Å)	z (Å)
N1	-1.424	2.797	0.000
C2	-0.790	1.812	0.000
H3	1.089	0.786	0.000
C4	0.000	0.643	0.000
H5	-1.626	-0.691	0.000
C6	-0.531	-0.593	0.000
H7	-0.061	-2.449	0.874
H8	-0.061	-2.449	-0.874
C9	0.258	-1.845	0.000
H10	2.271	-2.642	0.000
H11	2.097	-1.113	-0.892
H12	2.097	-1.113	0.892
C13	1.757	-1.668	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1712	3.2182	2.5819	3.4936	3.5057	5.4897	5.4897	4.9367	6.5748	5.3362	5.3362	5.4816
C2	1.1712		2.1407	1.4109	2.6387	2.4191	4.4101	4.4101	3.8038	5.4040	4.2051	4.2051	4.3121
H3	3.2182	2.1407		1.0983	3.0905	2.1279	3.5431	3.5431	2.7589	3.6260	2.3275	2.3275	2.5433
C4	2.5819	1.4109	1.0983		2.1030	1.3456	3.2137	3.2137	2.5010	3.9932	2.8765	2.8765	2.9027
H5	3.4936	2.6387	3.0905	2.1030		1.0989	2.5101	2.5101	2.2090	4.3573	3.8509	3.8509	3.5205
C6	3.5057	2.4191	2.1279	1.3456	1.0989		2.1042	2.1042	1.4794	3.4707	2.8233	2.8233	2.5275
H7	5.4897	4.4101	3.5431	3.2137	2.5101	2.1042		1.7477	1.1096	2.4978	3.0921	2.5385	2.1631
H8	5.4897	4.4101	3.5431	3.2137	2.5101	2.1042	1.7477		1.1096	2.4978	2.5385	3.0921	2.1631
C9	4.9367	3.8038	2.7589	2.5010	2.2090	1.4794	1.1096	1.1096		2.1645	2.1705	2.1705	1.5088
H10	6.5748	5.4040	3.6260	3.9932	4.3573	3.4707	2.4978	2.4978	2.1645		1.7787	1.7787	1.1013
H11	5.3362	4.2051	2.3275	2.8765	3.8509	2.8233	3.0921	2.5385	2.1705	1.7787		1.7835	1.1041
H12	5.3362	4.2051	2.3275	2.8765	3.8509	2.8233	2.5385	3.0921	2.1705	1.7787	1.7835		1.1041
C13	5.4816	4.3121	2.5433	2.9027	3.5205	2.5275	2.1631	2.1631	1.5088	1.1013	1.1041	1.1041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.708	C2	C4	H3	116.565
C2	C4	C6	122.694	H3	C4	C6	120.742
C4	C6	H5	118.351	C4	C6	C9	124.506
H5	C6	C9	117.144	C6	C9	H7	107.878
C6	C9	H8	107.878	C6	C9	C13	115.517
H7	C9	H8	103.921	H7	C9	C13	110.483
H8	C9	C13	110.483	C9	C13	H10	111.090
C9	C13	H11	111.401	C9	C13	H12	111.401
H10	C13	H11	107.509	H10	C13	H12	107.509
H11	C13	H12	107.736

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

using model chemistry: LSDA/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	-0.492
2	C	-0.508
3	H	0.188
4	C	0.561
5	H	0.184
6	C	0.060
7	H	0.207
8	H	0.207
9	C	-0.353
10	H	0.195
11	H	0.200
12	H	0.200
13	C	-0.650

	x	y	z	Total
	2.229	-4.763	0.000	5.259
CHELPG
AIM
ESP

	x	y	z
x	9.185	-2.223	0.000
y	-2.223	14.493	0.000
z	0.000	0.000	6.632

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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