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	hartrees
Energy at 0K	-249.437542
Energy at 298.15K	-249.444260
HF Energy	-249.437542
Nuclear repulsion energy	194.723231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3031	14.20
2	A	3150	3013	28.38
3	A	3132	2996	3.88
4	A	3115	2980	1.82
5	A	3110	2974	17.22
6	A	3064	2930	6.48
7	A	3047	2914	23.80
8	A	2400	2296	10.33
9	A	1774	1697	2.09
10	A	1497	1432	13.53
11	A	1487	1423	9.55
12	A	1468	1404	11.72
13	A	1424	1362	3.83
14	A	1369	1310	1.39
15	A	1344	1286	0.38
16	A	1312	1255	3.74
17	A	1237	1183	0.08
18	A	1143	1094	0.59
19	A	1089	1042	4.00
20	A	1080	1033	0.52
21	A	1007	963	44.63
22	A	963	921	11.03
23	A	952	911	2.62
24	A	910	870	1.39
25	A	782	748	0.67
26	A	582	556	0.64
27	A	460	440	0.54
28	A	386	369	0.46
29	A	298	285	1.43
30	A	271	259	5.22
31	A	209	200	0.96
32	A	142	136	3.92
33	A	70	67	2.31

Atom	x (Å)	y (Å)	z (Å)
H1	3.598	0.268	0.079
H2	3.065	-1.154	-0.809
H3	2.727	-1.023	0.925
C4	2.788	-0.461	-0.009
H5	1.461	0.803	-1.244
C6	1.493	0.220	-0.325
H7	0.405	-0.430	1.343
C8	0.403	0.156	0.427
C9	-0.885	0.864	0.090
N10	-2.869	-0.819	-0.158
C11	-2.006	-0.068	-0.053
H12	-0.785	1.425	-0.843
H13	-1.152	1.582	0.873

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7597	1.7725	1.0943	2.5696	2.1441	3.5044	3.2162	4.5231	6.5621	5.6156	4.6267	4.9922
H2	1.7597		1.7721	1.0941	2.5677	2.1435	3.4977	3.2143	4.5264	5.9789	5.2408	4.6348	5.3010
H3	1.7725	1.7721		1.0919	3.1048	2.1512	2.4323	2.6527	4.1601	5.7029	4.9259	4.6320	4.6724
C4	1.0943	1.0941	1.0919		2.2093	1.4962	2.7396	2.5014	3.9059	5.6694	4.8094	4.1254	4.5246
H5	2.5696	2.5677	3.1048	2.2093		1.0892	3.0540	2.0810	2.6995	4.7498	3.7679	2.3652	3.4519
C6	2.1441	2.1435	2.1512	1.4962	1.0892		2.0944	1.3256	2.4987	4.4869	3.5211	2.6293	3.2071
H7	3.5044	3.4977	2.4323	2.7396	3.0540	2.0944		1.0871	2.2161	3.6226	2.8092	3.1047	2.5868
C8	3.2162	3.2143	2.6527	2.5014	2.0810	1.3256	1.0871		1.5085	3.4636	2.4661	2.1536	2.1565
C9	4.5231	4.5264	4.1601	3.9059	2.6995	2.4987	2.2161	1.5085		2.6135	1.4645	1.0932	1.0951
N10	6.5621	5.9789	5.7029	5.6694	4.7498	4.4869	3.6226	3.4636	2.6135		1.1492	3.1384	3.1263
C11	5.6156	5.2408	4.9259	4.8094	3.7679	3.5211	2.8092	2.4661	1.4645	1.1492		2.0843	2.0751
H12	4.6267	4.6348	4.6320	4.1254	2.3652	2.6293	3.1047	2.1536	1.0932	3.1384	2.0843		1.7621
H13	4.9922	5.3010	4.6724	4.5246	3.4519	3.2071	2.5868	2.1565	1.0951	3.1263	2.0751	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.043	H1	C4	H3	108.344
H1	C4	C6	110.773	H2	C4	H3	108.314
H2	C4	C6	110.727	H3	C4	C6	111.487
C4	C6	H5	116.543	C4	C6	C8	124.749
H5	C6	C8	118.707	C6	C8	H7	120.139
C6	C8	C9	123.550	H7	C8	C9	116.311
C8	C9	C11	112.084	C8	C9	H12	110.726
C8	C9	H13	110.838	C9	C11	N10	178.679
C11	C9	H12	108.281	C11	C9	H13	107.456
H12	C9	H13	107.265

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: wB97X-D/6-311G**

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	H	0.131
2	H	0.134
3	H	0.123
4	C	-0.305
5	H	0.115
6	C	-0.144
7	H	0.131
8	C	-0.135
9	C	-0.217
10	N	-0.246
11	C	0.061
12	H	0.170
13	H	0.181

	x	y	z	Total
	3.635	2.293	0.264	4.306
CHELPG
AIM
ESP

	x	y	z
x	11.925	0.427	-0.831
y	0.427	7.083	-0.315
z	-0.831	-0.315	6.902

<r²>	233.344
(<r²>)^1/2	15.276

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)