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	hartrees
Energy at 0K	-248.001123
Energy at 298.15K	-248.007953
Nuclear repulsion energy	194.048337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3058	13.57
2	A	3155	3032	17.12
3	A	3131	3010	3.42
4	A	3101	2981	0.91
5	A	3099	2978	13.57
6	A	3051	2932	4.42
7	A	3045	2927	16.49
8	A	2352	2260	4.17
9	A	1749	1682	0.96
10	A	1548	1488	13.75
11	A	1542	1482	11.63
12	A	1507	1449	18.00
13	A	1459	1402	7.64
14	A	1391	1337	1.95
15	A	1366	1313	1.37
16	A	1344	1292	0.96
17	A	1282	1232	0.29
18	A	1156	1111	2.18
19	A	1105	1062	0.96
20	A	1068	1026	1.27
21	A	1013	973	48.67
22	A	987	948	14.30
23	A	953	917	2.93
24	A	910	875	1.90
25	A	789	758	0.66
26	A	617	593	1.84
27	A	466	448	0.51
28	A	450	433	0.05
29	A	317	304	1.48
30	A	272	261	4.47
31	A	202	195	1.45
32	A	146	140	2.69
33	A	68	66	1.67

Atom	x (Å)	y (Å)	z (Å)
H1	3.607	0.265	0.034
H2	3.051	-1.217	-0.757
H3	2.734	-0.967	0.976
C4	2.789	-0.468	0.003
H5	1.452	0.722	-1.299
C6	1.486	0.201	-0.342
H7	0.412	-0.331	1.391
C8	0.405	0.190	0.436
C9	-0.896	0.882	0.070
N10	-2.863	-0.845	-0.141
C11	-1.996	-0.072	-0.051
H12	-0.783	1.417	-0.882
H13	-1.163	1.623	0.838

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7693	1.7798	1.0985	2.5753	2.1547	3.5222	3.2283	4.5449	6.5664	5.6137	4.6299	5.0241
H2	1.7693		1.7791	1.0984	2.5716	2.1523	3.5161	3.2260	4.5461	5.9573	5.2235	4.6534	5.3261
H3	1.7798	1.7791		1.0951	3.1102	2.1579	2.4428	2.6563	4.1728	5.7078	4.9218	4.6371	4.6808
C4	1.0985	1.0984	1.0951		2.2138	1.5047	2.7565	2.5115	3.9251	5.6663	4.8020	4.1348	4.5485
H5	2.5753	2.5716	3.1102	2.2138		1.0908	3.0705	2.0951	2.7221	4.7339	3.7518	2.3768	3.4949
C6	2.1547	2.1523	2.1579	1.5047	1.0908		2.1070	1.3320	2.5113	4.4773	3.5050	2.6305	3.2297
H7	3.5222	3.5161	2.4428	2.7565	3.0705	2.1070		1.0884	2.2197	3.6512	2.8182	3.1068	2.5700
C8	3.2283	3.2260	2.6563	2.5115	2.0951	1.3320	1.0884		1.5176	3.4755	2.4633	2.1569	2.1613
C9	4.5449	4.5461	4.1728	3.9251	2.7221	2.5113	2.2197	1.5176		2.6259	1.4611	1.0981	1.1004
N10	6.5664	5.9573	5.7078	5.6663	4.7339	4.4773	3.6512	3.4755	2.6259		1.1649	3.1614	3.1528
C11	5.6137	5.2235	4.9218	4.8020	3.7518	3.5050	2.8182	2.4633	1.4611	1.1649		2.0933	2.0873
H12	4.6299	4.6534	4.6371	4.1348	2.3768	2.6305	3.1068	2.1569	1.0981	3.1614	2.0933		1.7737
H13	5.0241	5.3261	4.6808	4.5485	3.4949	3.2297	2.5700	2.1613	1.1004	3.1528	2.0873	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.290	H1	C4	H3	108.463
H1	C4	C6	110.767	H2	C4	H3	108.402
H2	C4	C6	110.572	H3	C4	C6	111.220
C4	C6	H5	116.152	C4	C6	C8	124.478
H5	C6	C8	119.369	C6	C8	H7	120.707
C6	C8	C9	123.460	H7	C8	C9	115.833
C8	C9	C11	111.564	C8	C9	H12	110.063
C8	C9	H13	110.275	C9	C11	N10	179.140
C11	C9	H12	108.938	C11	C9	H13	108.328
H12	C9	H13	107.566

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

using model chemistry: B3PW91/3-21G

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	0.230
2	H	0.234
3	H	0.225
4	C	-0.667
5	H	0.211
6	C	-0.182
7	H	0.225
8	C	-0.157
9	C	-0.567
10	N	-0.492
11	C	0.379
12	H	0.277
13	H	0.284

	x	y	z	Total
	3.370	2.168	0.211	4.013
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	233.047
(<r²>)^1/2	15.266

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

using model chemistry: B3PW91/3-21G

States and conformations

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