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	hartrees
Energy at 0K	-249.560650
Energy at 298.15K	-249.567497
Nuclear repulsion energy	196.596904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3071	1.92
2	A'	3149	3044	5.81
3	A'	3102	2998	24.43
4	A'	3035	2933	17.66
5	A'	3003	2903	14.88
6	A'	2333	2255	29.13
7	A'	1695	1639	28.32
8	A'	1509	1459	5.17
9	A'	1466	1417	13.77
10	A'	1424	1376	5.02
11	A'	1386	1340	6.51
12	A'	1342	1297	2.21
13	A'	1305	1261	1.97
14	A'	1111	1074	1.92
15	A'	1067	1032	5.53
16	A'	990	957	1.28
17	A'	893	863	4.55
18	A'	579	560	0.58
19	A'	513	496	0.02
20	A'	260	251	1.39
21	A'	147	142	4.14
22	A"	3094	2990	25.41
23	A"	3016	2915	8.51
24	A"	1505	1454	7.99
25	A"	1292	1249	0.25
26	A"	1109	1072	1.70
27	A"	1005	971	31.89
28	A"	864	835	7.37
29	A"	742	718	0.56
30	A"	490	474	4.93
31	A"	276	267	0.01
32	A"	179	173	0.03
33	A"	127	123	3.78

Atom	x (Å)	y (Å)	z (Å)
N1	-1.443	2.799	0.000
C2	-0.807	1.837	0.000
H3	1.069	0.831	0.000
C4	0.000	0.665	0.000
H5	-1.597	-0.669	0.000
C6	-0.517	-0.567	0.000
H7	-0.070	-2.432	0.867
H8	-0.070	-2.432	-0.867
C9	0.257	-1.846	0.000
H10	2.237	-2.710	0.000
H11	2.135	-1.191	-0.883
H12	2.135	-1.191	0.883
C13	1.777	-1.722	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1533	3.1912	2.5763	3.4722	3.4912	5.4775	5.4775	4.9471	6.6252	5.4317	5.4317	5.5508
C2	1.1533		2.1291	1.4231	2.6277	2.4212	4.4179	4.4179	3.8341	5.4719	4.3134	4.3134	4.3984
H3	3.1912	2.1291		1.0822	3.0595	2.1144	3.5635	3.5635	2.7982	3.7288	2.4505	2.4505	2.6499
C4	2.5763	1.4231	1.0822		2.0810	1.3358	3.2167	3.2167	2.5245	4.0490	2.9635	2.9635	2.9759
H5	3.4722	2.6277	3.0595	2.0810		1.0849	2.4877	2.4877	2.1962	4.3431	3.8702	3.8702	3.5341
C6	3.4912	2.4212	2.1144	1.3358	1.0849		2.1046	2.1046	1.4956	3.4895	2.8638	2.8638	2.5682
H7	5.4775	4.4179	3.5635	3.2167	2.4877	2.1046		1.7331	1.0959	2.4801	3.0761	2.5304	2.1599
H8	5.4775	4.4179	3.5635	3.2167	2.4877	2.1046	1.7331		1.0959	2.4801	2.5304	3.0761	2.1599
C9	4.9471	3.8341	2.7982	2.5245	2.1962	1.4956	1.0959	1.0959		2.1599	2.1760	2.1760	1.5245
H10	6.6252	5.4719	3.7288	4.0490	4.3431	3.4895	2.4801	2.4801	2.1599		1.7597	1.7597	1.0896
H11	5.4317	4.3134	2.4505	2.9635	3.8702	2.8638	3.0761	2.5304	2.1760	1.7597		1.7654	1.0908
H12	5.4317	4.3134	2.4505	2.9635	3.8702	2.8638	2.5304	3.0761	2.1760	1.7597	1.7654		1.0908
C13	5.5508	4.3984	2.6499	2.9759	3.5341	2.5682	2.1599	2.1599	1.5245	1.0896	1.0908	1.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.870	C2	C4	H3	115.719
C2	C4	C6	122.675	H3	C4	C6	121.606
C4	C6	H5	118.191	C4	C6	C9	126.067
H5	C6	C9	115.742	C6	C9	H7	107.613
C6	C9	H8	107.613	C6	C9	C13	116.504
H7	C9	H8	104.507	H7	C9	C13	109.949
H8	C9	C13	109.949	C9	C13	H10	110.324
C9	C13	H11	111.535	C9	C13	H12	111.535
H10	C13	H11	107.621	H10	C13	H12	107.621
H11	C13	H12	108.032

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

using model chemistry: B3LYP/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	ESP
1	N	-0.088	-0.472
2	C	-0.065	0.416
3	H	0.143	0.184
4	C	-0.116	-0.311
5	H	0.135	0.115
6	C	-0.093	-0.076
7	H	0.104	0.012
8	H	0.104	0.012
9	C	-0.124	0.145
10	H	0.108	0.052
11	H	0.102	0.053
12	H	0.102	0.053
13	C	-0.311	-0.182

	x	y	z	Total
	2.150	-4.467	0.000	4.957
CHELPG
AIM
ESP	2.172	-4.444	0.000	4.946

	x	y	z
x	8.925	-1.872	0.000
y	-1.872	13.451	0.000
z	0.000	0.000	6.317

<r²>	226.746
(<r²>)^1/2	15.058

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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