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	hartrees
Energy at 0K	-249.561006
Energy at 298.15K	-249.567857
Nuclear repulsion energy	198.979349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3070	3.37
2	A	3142	3037	8.69
3	A	3103	3000	24.21
4	A	3098	2994	26.98
5	A	3074	2971	1.14
6	A	3033	2931	27.80
7	A	3010	2910	12.61
8	A	2329	2251	18.69
9	A	1681	1625	17.92
10	A	1508	1458	7.11
11	A	1501	1451	6.21
12	A	1485	1436	4.96
13	A	1432	1384	0.68
14	A	1412	1365	0.73
15	A	1347	1302	2.43
16	A	1295	1252	0.11
17	A	1261	1219	0.73
18	A	1146	1108	0.45
19	A	1094	1057	3.12
20	A	1023	989	4.98
21	A	1007	973	0.87
22	A	963	931	3.89
23	A	864	835	3.54
24	A	810	783	7.39
25	A	766	741	33.44
26	A	676	653	1.54
27	A	574	554	1.02
28	A	400	386	0.34
29	A	366	354	0.03
30	A	244	236	0.86
31	A	217	210	2.80
32	A	145	140	4.87
33	A	59	57	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.767	-0.115	-0.080
N2	-2.493	-1.010	-0.032
C3	-0.895	1.010	-0.149
H4	-1.357	1.942	-0.448
C5	0.411	0.956	0.132
H6	0.974	1.879	0.040
C7	1.185	-0.250	0.550
H8	0.526	-1.116	0.618
H9	1.579	-0.072	1.556
C10	2.359	-0.548	-0.394
H11	2.004	-0.772	-1.400
H12	3.040	0.302	-0.459
H13	2.928	-1.406	-0.037

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1535	1.4248	2.1293	2.4359	3.3914	3.0214	2.5977	3.7248	4.1601	4.0491	4.8402	4.8688
N2	1.1535		2.5781	3.1901	3.5104	4.5133	3.8005	3.0903	4.4704	4.8872	4.7067	5.7028	5.4350
C3	1.4248	2.5781		1.0823	1.3369	2.0697	2.5306	2.6701	3.1937	3.6157	3.6256	4.0106	4.5233
H4	2.1293	3.1901	1.0823		2.1058	2.3821	3.5020	3.7464	4.0857	4.4729	4.4235	4.6931	5.4528
C5	2.4359	3.5104	1.3369	2.1058		1.0854	1.4929	2.1314	2.1093	2.5162	2.8055	2.7733	3.4553
H6	3.3914	4.5133	2.0697	2.3821	1.0854		2.1999	3.0834	2.5440	2.8278	3.1882	2.6472	3.8230
C7	3.0214	3.8005	2.5306	3.5020	1.4929	2.1999		1.0902	1.0952	1.5355	2.1788	2.1833	2.1717
H8	2.5977	3.0903	2.6701	3.7464	2.1314	3.0834	1.0902		1.7548	2.1694	2.5252	3.0812	2.5059
H9	3.7248	4.4704	3.1937	4.0857	2.1093	2.5440	1.0952	1.7548		2.1537	3.0679	2.5175	2.4772
C10	4.1601	4.8872	3.6157	4.4729	2.5162	2.8278	1.5355	2.1694	2.1537		1.0901	1.0912	1.0898
H11	4.0491	4.7067	3.6256	4.4235	2.8055	3.1882	2.1788	2.5252	3.0679	1.0901		1.7643	1.7644
H12	4.8402	5.7028	4.0106	4.6931	2.7733	2.6472	2.1833	3.0812	2.5175	1.0912	1.7643		1.7630
H13	4.8688	5.4350	4.5233	5.4528	3.4553	3.8230	2.1717	2.5059	2.4772	1.0898	1.7644	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.599	C1	C3	C5	123.744
N2	C1	C3	178.662	C3	C5	H6	117.019
C3	C5	C7	126.739	H4	C3	C5	120.657
C5	C7	H8	110.230	C5	C7	H9	108.198
C5	C7	C10	112.366	H6	C5	C7	116.240
C7	C10	H11	111.022	C7	C10	H12	111.312
C7	C10	H13	110.479	H8	C7	H9	106.833
H8	C7	C10	110.272	H9	C7	C10	108.753
H11	C10	H12	107.956	H11	C10	H13	108.073
H12	C10	H13	107.867

All results from a given calculation for C₅H₇N ((Z)-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	C	-0.056	0.481
2	N	-0.081	-0.490
3	C	-0.127	-0.398
4	H	0.141	0.203
5	C	-0.085	-0.088
6	H	0.126	0.126
7	C	-0.147	0.188
8	H	0.110	0.019
9	H	0.105	0.002
10	C	-0.291	-0.238
11	H	0.106	0.076
12	H	0.092	0.057
13	H	0.106	0.061

	x	y	z	Total
	3.457	2.476	0.079	4.253
CHELPG
AIM
ESP	3.447	2.491	0.080	4.254

	x	y	z
x	12.750	0.941	0.436
y	0.941	8.997	-0.235
z	0.436	-0.235	6.679

<r²>	202.033
(<r²>)^1/2	14.214

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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