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	hartrees
Energy at 0K	-42.251941
Energy at 298.15K	-42.258674
Nuclear repulsion energy	103.374303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3102	15.52
2	A	3152	3052	30.85
3	A	3132	3033	59.43
4	A	3125	3026	52.71
5	A	3104	3005	2.50
6	A	3037	2941	34.13
7	A	3032	2937	43.35
8	A	2228	2158	26.91
9	A	1674	1621	15.28
10	A	1518	1470	12.83
11	A	1510	1462	9.54
12	A	1500	1453	8.47
13	A	1428	1383	3.66
14	A	1409	1364	0.17
15	A	1345	1302	1.24
16	A	1289	1248	0.16
17	A	1256	1216	0.69
18	A	1146	1110	2.56
19	A	1095	1060	5.75
20	A	1030	997	4.61
21	A	1017	985	1.99
22	A	964	933	5.75
23	A	861	833	5.78
24	A	810	785	20.45
25	A	781	756	47.02
26	A	661	640	1.10
27	A	556	538	2.64
28	A	387	374	0.30
29	A	360	349	0.75
30	A	234	227	0.58
31	A	207	200	2.38
32	A	144	139	3.85
33	A	52	51	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-1.865	-0.135	-0.088
N2	-2.589	-1.084	-0.045
C3	-1.001	1.037	-0.148
H4	-1.481	1.971	-0.449
C5	0.340	0.991	0.152
H6	0.903	1.930	0.071
C7	1.130	-0.241	0.572
H8	0.468	-1.119	0.638
H9	1.542	-0.064	1.585
C10	2.315	-0.527	-0.406
H11	1.943	-0.753	-1.420
H12	2.994	0.343	-0.476
H13	2.903	-1.391	-0.053

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1941	1.4580	2.1713	2.4882	3.4575	3.0685	2.6336	3.7966	4.2110	4.0820	4.8981	4.9314
N2	1.1941		2.6519	3.2747	3.5954	4.6144	3.8627	3.1323	4.5568	4.9493	4.7480	5.7786	5.5012
C3	1.4580	2.6519		1.0923	1.3751	2.1142	2.5867	2.7244	3.2688	3.6756	3.6733	4.0680	4.5989
H4	2.1713	3.2747	1.0923		2.1537	2.4405	3.5708	3.8111	4.1739	4.5445	4.4823	4.7621	5.5393
C5	2.4882	3.5954	1.3751	2.1537		1.0975	1.5225	2.1690	2.1477	2.5529	2.8436	2.8031	3.5055
H6	3.4575	4.6144	2.1142	2.4405	1.0975		2.2396	3.1315	2.5843	2.8739	3.2417	2.6819	3.8793
C7	3.0685	3.8627	2.5867	3.5708	1.5225	2.2396		1.1014	1.1077	1.5633	2.2120	2.2168	2.2045
H8	2.6336	3.1323	2.7244	3.8111	2.1690	3.1315	1.1014		1.7784	2.2032	2.5584	3.1238	2.5465
H9	3.7966	4.5568	3.2688	4.1739	2.1477	2.5843	1.1077	1.7784		2.1847	3.1085	2.5531	2.5086
C10	4.2110	4.9493	3.6756	4.5445	2.5529	2.8739	1.5633	2.2032	2.1847		1.1038	1.1050	1.1035
H11	4.0820	4.7480	3.6733	4.4823	2.8436	3.2417	2.2120	2.5584	3.1085	1.1038		1.7880	1.7882
H12	4.8981	5.7786	4.0680	4.7621	2.8031	2.6819	2.2168	3.1238	2.5531	1.1050	1.7880		1.7869
H13	4.9314	5.5012	4.5989	5.5393	3.5055	3.8793	2.2045	2.5465	2.5086	1.1035	1.7882	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.994	C1	C3	C5	122.844
N2	C1	C3	178.996	C3	C5	H6	117.092
C3	C5	C7	126.362	H4	C3	C5	121.162
C5	C7	H8	110.482	C5	C7	H9	108.456
C5	C7	C10	111.640	H6	C5	C7	116.542
C7	C10	H11	110.887	C7	C10	H12	111.199
C7	C10	H13	110.325	H8	C7	H9	107.231
H8	C7	C10	110.337	H9	C7	C10	108.554
H11	C10	H12	108.089	H11	C10	H13	108.213
H12	C10	H13	108.016

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	-0.679
2	N	0.394
3	C	-0.187
4	H	0.289
5	C	-0.241
6	H	0.234
7	C	-0.096
8	H	0.185
9	H	0.117
10	C	-0.487
11	H	0.149
12	H	0.147
13	H	0.175

	x	y	z	Total
	3.692	2.743	0.089	4.601
CHELPG
AIM
ESP

	x	y	z
x	12.023	1.242	0.548
y	1.242	8.111	-0.200
z	0.548	-0.200	5.512

<r²>	164.142
(<r²>)^1/2	12.812

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)