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	hartrees
Energy at 0K	-249.389399
Energy at 298.15K	-249.396083
HF Energy	-249.389399
Nuclear repulsion energy	198.748382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3080	5.51
2	A	3095	3051	11.91
3	A	3066	3022	27.76
4	A	3058	3014	29.40
5	A	3033	2989	0.80
6	A	2985	2942	33.73
7	A	2969	2927	15.78
8	A	2253	2220	16.08
9	A	1634	1610	17.39
10	A	1481	1460	7.08
11	A	1474	1453	7.05
12	A	1458	1437	5.97
13	A	1399	1379	0.84
14	A	1379	1359	0.93
15	A	1314	1295	1.89
16	A	1270	1251	0.28
17	A	1234	1217	0.59
18	A	1122	1106	0.50
19	A	1066	1051	3.52
20	A	999	984	6.43
21	A	967	953	0.43
22	A	947	934	3.37
23	A	850	838	3.63
24	A	797	785	6.94
25	A	743	733	36.15
26	A	661	652	1.23
27	A	563	555	1.21
28	A	389	384	0.14
29	A	360	355	0.16
30	A	235	231	0.45
31	A	208	205	3.21
32	A	146	143	4.48
33	A	31	30	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	-1.745	-0.115	-0.080
N2	-2.455	-1.036	-0.013
C3	-0.891	1.020	-0.172
H4	-1.362	1.942	-0.508
C5	0.420	0.985	0.131
H6	0.984	1.912	0.015
C7	1.190	-0.212	0.583
H8	0.514	-1.061	0.736
H9	1.648	0.015	1.557
C10	2.302	-0.592	-0.414
H11	1.874	-0.862	-1.385
H12	2.999	0.239	-0.568
H13	2.873	-1.449	-0.041

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1647	1.4235	2.1361	2.4379	3.4008	3.0108	2.5814	3.7698	4.0882	3.9190	4.7822	4.8069
N2	1.1647		2.5881	3.2110	3.5175	4.5296	3.7843	3.0623	4.5173	4.7940	4.5447	5.6286	5.3441
C3	1.4235	2.5881		1.0883	1.3462	2.0848	2.5342	2.6702	3.2324	3.5851	3.5583	3.9877	4.5037
H4	2.1361	3.2110	1.0883		2.1207	2.4031	3.5136	3.7529	4.1277	4.4554	4.3704	4.6816	5.4451
C5	2.4379	3.5175	1.3462	2.1207		1.0908	1.4944	2.1361	2.1178	2.5151	2.7973	2.7742	3.4601
H6	3.4008	4.5296	2.0848	2.4031	1.0908		2.2090	3.0950	2.5335	2.8622	3.2323	2.6832	3.8560
C7	3.0108	3.7843	2.5342	3.5136	1.4944	2.2090		1.0955	1.1001	1.5407	2.1829	2.1915	2.1795
H8	2.5814	3.0623	2.6702	3.7529	2.1361	3.0950	1.0955		1.7659	2.1763	2.5276	3.0930	2.5136
H9	3.7698	4.5173	3.2324	4.1277	2.1178	2.5335	1.1001	1.7659		2.1637	3.0789	2.5286	2.4896
C10	4.0882	4.7940	3.5851	4.4554	2.5151	2.8622	1.5407	2.1763	2.1637		1.0951	1.0964	1.0951
H11	3.9190	4.5447	3.5583	4.3704	2.7973	3.2323	2.1829	2.5276	3.0789	1.0951		1.7736	1.7749
H12	4.7822	5.6286	3.9877	4.6816	2.7742	2.6832	2.1915	3.0930	2.5286	1.0964	1.7736		1.7732
H13	4.8069	5.3441	4.5037	5.4451	3.4601	3.8560	2.1795	2.5136	2.4896	1.0951	1.7749	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.881	C1	C3	C5	123.309
N2	C1	C3	179.203	C3	C5	H6	117.238
C3	C5	C7	126.208	H4	C3	C5	120.810
C5	C7	H8	110.182	C5	C7	H9	108.475
C5	C7	C10	111.919	H6	C5	C7	116.539
C7	C10	H11	110.688	C7	C10	H12	111.292
C7	C10	H13	110.419	H8	C7	H9	107.087
H8	C7	C10	110.143	H9	C7	C10	108.892
H11	C10	H12	108.056	H11	C10	H13	108.259
H12	C10	H13	108.018

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

using model chemistry: B97D3/TZVP

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	0.026
2	N	-0.097
3	C	-0.187
4	H	0.145
5	C	-0.118
6	H	0.120
7	C	-0.159
8	H	0.131
9	H	0.121
10	C	-0.341
11	H	0.121
12	H	0.111
13	H	0.128

	x	y	z	Total
	3.426	2.506	0.014	4.245
CHELPG
AIM
ESP

	x	y	z
x	12.999	1.172	0.448
y	1.172	9.276	-0.226
z	0.448	-0.226	6.814

<r²>	199.754
(<r²>)^1/2	14.133

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

using model chemistry: B97D3/TZVP

States and conformations

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