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	hartrees
Energy at 0K	-42.186807
Energy at 298.15K	-42.193566
Nuclear repulsion energy	103.790566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3093	11.92
2	A	3181	3046	30.49
3	A	3171	3036	49.15
4	A	3164	3030	42.14
5	A	3137	3004	0.80
6	A	3069	2939	19.48
7	A	3066	2936	45.72
8	A	2265	2168	27.28
9	A	1701	1629	16.58
10	A	1514	1450	15.92
11	A	1506	1442	10.98
12	A	1497	1433	8.54
13	A	1427	1366	6.43
14	A	1411	1351	0.38
15	A	1345	1288	0.39
16	A	1289	1234	0.41
17	A	1250	1196	0.68
18	A	1148	1099	2.61
19	A	1097	1051	5.27
20	A	1058	1013	3.73
21	A	1027	983	2.60
22	A	977	935	5.98
23	A	876	838	5.98
24	A	813	779	22.58
25	A	787	754	44.54
26	A	664	636	1.49
27	A	561	537	2.71
28	A	392	375	0.17
29	A	360	345	0.51
30	A	233	224	0.59
31	A	205	196	2.62
32	A	145	139	3.87
33	A	52	50	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-1.781	-0.106	-0.084
N2	-2.512	-1.046	-0.030
C3	-0.905	1.052	-0.155
H4	-1.369	1.992	-0.458
C5	0.434	0.982	0.140
H6	1.017	1.906	0.055
C7	1.189	-0.262	0.560
H8	0.506	-1.123	0.616
H9	1.593	-0.102	1.576
C10	2.369	-0.567	-0.402
H11	2.003	-0.778	-1.420
H12	3.066	0.285	-0.461
H13	2.934	-1.445	-0.053

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1919	1.4538	2.1702	2.4780	3.4495	3.0427	2.5989	3.7605	4.1880	4.0694	4.8781	4.9022
N2	1.1919		2.6456	3.2737	3.5804	4.6019	3.8282	3.0868	4.5082	4.9183	4.7316	5.7510	5.4608
C3	1.4538	2.6456		1.0912	1.3725	2.1137	2.5729	2.7044	3.2505	3.6607	3.6615	4.0563	4.5809
H4	2.1702	3.2737	1.0912		2.1511	2.4422	3.5578	3.7907	4.1585	4.5304	4.4690	4.7527	5.5223
C5	2.4780	3.5804	1.3725	2.1511		1.0962	1.5148	2.1595	2.1403	2.5374	2.8273	2.7888	3.4901
H6	3.4495	4.6019	2.1137	2.4422	1.0962		2.2333	3.1231	2.5841	2.8554	3.2175	2.6634	3.8624
C7	3.0427	3.8282	2.5729	3.5578	1.5148	2.2333		1.1001	1.1054	1.5530	2.2019	2.2064	2.1959
H8	2.5989	3.0868	2.7044	3.7907	2.1595	3.1231	1.1001		1.7743	2.1949	2.5505	3.1145	2.5395
H9	3.7605	4.5082	3.2505	4.1585	2.1403	2.5841	1.1054	1.7743		2.1750	3.0982	2.5432	2.5011
C10	4.1880	4.9183	3.6607	4.5304	2.5374	2.8554	1.5530	2.1949	2.1750		1.1017	1.1027	1.1012
H11	4.0694	4.7316	3.6615	4.4690	2.8273	3.2175	2.2019	2.5505	3.0982	1.1017		1.7833	1.7833
H12	4.8781	5.7510	4.0563	4.7527	2.7888	2.6634	2.2064	3.1145	2.5432	1.1027	1.7833		1.7825
H13	4.9022	5.4608	4.5809	5.5223	3.4901	3.8624	2.1959	2.5395	2.5011	1.1012	1.7833	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.294	C1	C3	C5	122.484
N2	C1	C3	179.246	C3	C5	H6	117.355
C3	C5	C7	125.958	H4	C3	C5	121.222
C5	C7	H8	110.345	C5	C7	H9	108.533
C5	C7	C10	111.597	H6	C5	C7	116.685
C7	C10	H11	110.939	C7	C10	H12	111.232
C7	C10	H13	110.494	H8	C7	H9	107.119
H8	C7	C10	110.475	H9	C7	C10	108.631
H11	C10	H12	107.993	H11	C10	H13	108.104
H12	C10	H13	107.955

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

using model chemistry: B1B95/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	-0.693
2	N	0.404
3	C	-0.177
4	H	0.291
5	C	-0.263
6	H	0.238
7	C	-0.084
8	H	0.182
9	H	0.118
10	C	-0.481
11	H	0.146
12	H	0.145
13	H	0.174

	x	y	z	Total
	3.614	2.663	0.054	4.489
CHELPG
AIM
ESP

	x	y	z
x	11.591	1.168	0.512
y	1.168	7.916	-0.237
z	0.512	-0.237	5.384

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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