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	hartrees
Energy at 0K	-249.467462
Energy at 298.15K	-249.474274
Nuclear repulsion energy	198.162933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3072	4.70
2	A	3164	3039	12.37
3	A	3132	3008	26.61
4	A	3124	3000	29.12
5	A	3098	2975	1.19
6	A	3054	2932	29.03
7	A	3030	2910	16.72
8	A	2342	2249	16.19
9	A	1699	1631	16.31
10	A	1536	1475	5.64
11	A	1529	1468	5.94
12	A	1510	1450	4.49
13	A	1444	1387	0.67
14	A	1433	1376	0.28
15	A	1358	1304	3.69
16	A	1308	1256	0.02
17	A	1269	1219	0.48
18	A	1154	1108	0.67
19	A	1101	1057	2.59
20	A	1031	991	5.01
21	A	1000	960	0.92
22	A	971	933	4.03
23	A	870	835	3.72
24	A	814	781	6.20
25	A	769	738	32.51
26	A	673	646	1.81
27	A	575	552	0.50
28	A	399	384	0.24
29	A	369	354	0.08
30	A	246	236	0.63
31	A	216	208	3.02
32	A	146	140	4.78
33	A	59	56	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.768	-0.113	-0.081
N2	-2.492	-1.023	-0.028
C3	-0.897	1.019	-0.154
H4	-1.362	1.953	-0.460
C5	0.415	0.966	0.134
H6	0.981	1.892	0.040
C7	1.189	-0.245	0.558
H8	0.522	-1.110	0.639
H9	1.596	-0.062	1.564
C10	2.354	-0.558	-0.399
H11	1.984	-0.790	-1.404
H12	3.043	0.290	-0.480
H13	2.924	-1.421	-0.039

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1643	1.4301	2.1395	2.4440	3.4047	3.0283	2.5995	3.7452	4.1577	4.0357	4.8443	4.8706
N2	1.1643		2.5943	3.2130	3.5255	4.5348	3.8076	3.0880	4.4911	4.8817	4.6885	5.7064	5.4298
C3	1.4301	2.5943		1.0870	1.3443	2.0803	2.5419	2.6795	3.2155	3.6220	3.6249	4.0207	4.5353
H4	2.1395	3.2130	1.0870		2.1175	2.3963	3.5184	3.7607	4.1119	4.4852	4.4287	4.7085	5.4707
C5	2.4440	3.5255	1.3443	2.1175		1.0900	1.4991	2.1394	2.1206	2.5234	2.8128	2.7826	3.4673
H6	3.4047	4.5348	2.0803	2.3963	1.0900		2.2096	3.0961	2.5535	2.8433	3.2073	2.6629	3.8418
C7	3.0283	3.8076	2.5419	3.5184	1.4991	2.2096		1.0952	1.1000	1.5398	2.1862	2.1915	2.1788
H8	2.5995	3.0880	2.6795	3.7607	2.1394	3.0961	1.0952		1.7631	2.1764	2.5324	3.0933	2.5145
H9	3.7452	4.4911	3.2155	4.1119	2.1206	2.5535	1.1000	1.7631		2.1618	3.0801	2.5288	2.4855
C10	4.1577	4.8817	3.6220	4.4852	2.5234	2.8433	1.5398	2.1764	2.1618		1.0950	1.0963	1.0949
H11	4.0357	4.6885	3.6249	4.4287	2.8128	3.2073	2.1862	2.5324	3.0801	1.0950		1.7722	1.7729
H12	4.8443	5.7064	4.0207	4.7085	2.7826	2.6629	2.1915	3.0933	2.5288	1.0963	1.7722		1.7712
H13	4.8706	5.4298	4.5353	5.4707	3.4673	3.8418	2.1788	2.5145	2.4855	1.0949	1.7729	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.757	C1	C3	C5	123.474
N2	C1	C3	179.016	C3	C5	H6	117.042
C3	C5	C7	126.667	H4	C3	C5	120.768
C5	C7	H8	110.132	C5	C7	H9	108.378
C5	C7	C10	112.264	H6	C5	C7	116.287
C7	C10	H11	111.010	C7	C10	H12	111.354
C7	C10	H13	110.435	H8	C7	H9	106.862
H8	C7	C10	110.221	H9	C7	C10	108.808
H11	C10	H12	107.941	H11	C10	H13	108.108
H12	C10	H13	107.861

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	0.317	0.444	0.459
2	N	-0.479	-0.472	-0.470
3	C	-0.165	-0.321	-0.386
4	H	0.182	0.167	0.199
5	C	-0.048	-0.066	-0.076
6	H	0.150	0.103	0.127
7	C	-0.315	0.205	0.137
8	H	0.174	-0.003	0.030
9	H	0.161	-0.024	0.015
10	C	-0.447	-0.135	-0.238
11	H	0.162	0.033	0.079
12	H	0.149	0.032	0.061
13	H	0.158	0.038	0.064

	x	y	z	Total
	3.349	2.490	0.048	4.173
CHELPG	3.277	2.509	0.054	4.127
AIM
ESP	3.335	2.503	0.047	4.170

	x	y	z
x	11.544	1.140	0.597
y	1.140	8.085	-0.321
z	0.597	-0.321	5.331

<r²>	202.250
(<r²>)^1/2	14.221

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

using model chemistry: B3LYP/6-31G*

States and conformations

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