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	hartrees
Energy at 0K	-42.318060
Energy at 298.15K	-42.324725
Nuclear repulsion energy	103.879986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3084	7.68
2	A	3147	3039	22.25
3	A	3126	3019	41.66
4	A	3119	3012	37.34
5	A	3103	2997	5.41
6	A	3045	2941	35.71
7	A	3039	2935	26.73
8	A	2318	2238	30.85
9	A	1687	1629	17.07
10	A	1506	1454	8.75
11	A	1497	1446	7.40
12	A	1483	1432	6.17
13	A	1408	1360	1.80
14	A	1399	1351	0.15
15	A	1322	1277	4.00
16	A	1282	1238	0.03
17	A	1233	1190	0.62
18	A	1127	1088	1.55
19	A	1079	1042	5.29
20	A	1017	982	4.94
21	A	990	956	0.93
22	A	958	925	4.90
23	A	859	829	4.61
24	A	791	764	13.76
25	A	761	735	45.77
26	A	652	629	1.64
27	A	549	530	1.39
28	A	385	372	0.11
29	A	359	347	0.47
30	A	236	228	0.26
31	A	205	198	2.62
32	A	143	138	4.06
33	A	50	48	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	-1.849	-0.140	-0.088
N2	-2.555	-1.088	-0.040
C3	-0.996	1.037	-0.154
H4	-1.481	1.966	-0.464
C5	0.338	0.994	0.152
H6	0.896	1.935	0.066
C7	1.124	-0.229	0.579
H8	0.457	-1.100	0.671
H9	1.552	-0.033	1.580
C10	2.286	-0.534	-0.410
H11	1.896	-0.777	-1.413
H12	2.966	0.332	-0.507
H13	2.878	-1.393	-0.052

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1825	1.4554	2.1712	2.4754	3.4450	3.0484	2.6104	3.7901	4.1670	4.0243	4.8562	4.8913
N2	1.1825		2.6378	3.2651	3.5692	4.5891	3.8281	3.0944	4.5396	4.8872	4.6690	5.7194	5.4423
C3	1.4554	2.6378		1.0933	1.3689	2.1058	2.5755	2.7121	3.2625	3.6476	3.6388	4.0391	4.5745
H4	2.1712	3.2651	1.0933		2.1522	2.4353	3.5627	3.8004	4.1681	4.5217	4.4537	4.7376	5.5192
C5	2.4754	3.5692	1.3689	2.1522		1.0977	1.5156	2.1607	2.1375	2.5389	2.8311	2.7888	3.4922
H6	3.4450	4.5891	2.1058	2.4353	1.0977		2.2363	3.1261	2.5684	2.8733	3.2475	2.6800	3.8761
C7	3.0484	3.8281	2.5755	3.5627	1.5156	2.2363		1.1009	1.1067	1.5559	2.2053	2.2102	2.1979
H8	2.6104	3.0944	2.7121	3.8004	2.1607	3.1261	1.1009		1.7796	2.1991	2.5532	3.1196	2.5443
H9	3.7901	4.5396	3.2625	4.1681	2.1375	2.5684	1.1067	1.7796		2.1790	3.1032	2.5465	2.5045
C10	4.1670	4.8872	3.6476	4.5217	2.5389	2.8733	1.5559	2.1991	2.1790		1.1036	1.1045	1.1034
H11	4.0243	4.6690	3.6388	4.4537	2.8311	3.2475	2.2053	2.5532	3.1032	1.1036		1.7872	1.7879
H12	4.8562	5.7194	4.0391	4.7376	2.7888	2.6800	2.2102	3.1196	2.5465	1.1045	1.7872		1.7863
H13	4.8913	5.4423	4.5745	5.5192	3.4922	3.8761	2.1979	2.5443	2.5045	1.1034	1.7879	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.119	C1	C3	C5	122.409
N2	C1	C3	179.222	C3	C5	H6	116.813
C3	C5	C7	126.402	H4	C3	C5	121.472
C5	C7	H8	110.337	C5	C7	H9	108.192
C5	C7	C10	111.502	H6	C5	C7	116.779
C7	C10	H11	110.896	C7	C10	H12	111.224
C7	C10	H13	110.325	H8	C7	H9	107.439
H8	C7	C10	110.564	H9	C7	C10	108.673
H11	C10	H12	108.067	H11	C10	H13	108.213
H12	C10	H13	108.003

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

using model chemistry: B3LYP/CEP-31G*

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	C	-0.647
2	N	0.373
3	C	-0.225
4	H	0.306
5	C	-0.294
6	H	0.257
7	C	-0.063
8	H	0.197
9	H	0.119
10	C	-0.520
11	H	0.156
12	H	0.155
13	H	0.184

	x	y	z	Total
	3.561	2.652	0.081	4.441
CHELPG
AIM
ESP

	x	y	z
x	12.127	1.145	0.509
y	1.145	8.274	-0.189
z	0.509	-0.189	5.752

<r²>	161.691
(<r²>)^1/2	12.716

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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