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	hartrees
Energy at 0K	-249.391679
Energy at 298.15K	-249.398369
HF Energy	-249.391679
Nuclear repulsion energy	194.129396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3039	13.20
2	A	3168	3018	29.18
3	A	3151	3001	4.16
4	A	3133	2984	1.36
5	A	3128	2980	14.17
6	A	3077	2931	5.49
7	A	3059	2914	26.07
8	A	2394	2281	13.59
9	A	1778	1694	2.02
10	A	1502	1431	14.43
11	A	1492	1421	9.56
12	A	1473	1403	11.56
13	A	1433	1365	4.35
14	A	1373	1308	1.37
15	A	1347	1283	0.37
16	A	1314	1252	4.62
17	A	1236	1177	0.11
18	A	1145	1091	0.68
19	A	1091	1040	4.35
20	A	1081	1030	0.81
21	A	1002	954	49.95
22	A	964	918	10.68
23	A	950	905	2.88
24	A	911	867	1.35
25	A	778	741	0.71
26	A	576	548	1.00
27	A	458	436	0.41
28	A	379	361	0.53
29	A	295	281	1.40
30	A	270	257	5.66
31	A	206	197	1.09
32	A	140	133	4.26
33	A	70	66	2.43

Atom	x (Å)	y (Å)	z (Å)
H1	3.608	0.268	0.081
H2	3.075	-1.155	-0.811
H3	2.736	-1.027	0.925
C4	2.797	-0.462	-0.010
H5	1.470	0.806	-1.245
C6	1.500	0.220	-0.325
H7	0.405	-0.434	1.344
C8	0.404	0.154	0.428
C9	-0.886	0.865	0.091
N10	-2.884	-0.818	-0.159
C11	-2.010	-0.067	-0.053
H12	-0.786	1.429	-0.843
H13	-1.153	1.582	0.876

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7617	1.7742	1.0954	2.5726	2.1473	3.5140	3.2249	4.5336	6.5871	5.6301	4.6381	5.0032
H2	1.7617		1.7737	1.0953	2.5706	2.1466	3.5067	3.2224	4.5370	6.0047	5.2555	4.6460	5.3121
H3	1.7742	1.7737		1.0933	3.1090	2.1548	2.4414	2.6604	4.1702	5.7274	4.9399	4.6428	4.6832
C4	1.0954	1.0953	1.0933		2.2119	1.4986	2.7485	2.5091	3.9157	5.6940	4.8233	4.1359	4.5350
H5	2.5726	2.5706	3.1090	2.2119		1.0907	3.0616	2.0878	2.7088	4.7728	3.7811	2.3750	3.4616
C6	2.1473	2.1466	2.1548	1.4986	1.0907		2.1009	1.3315	2.5064	4.5089	3.5328	2.6374	3.2154
H7	3.5140	3.5067	2.4414	2.7485	3.0616	2.1009		1.0886	2.2192	3.6366	2.8143	3.1095	2.5905
C8	3.2249	3.2224	2.6604	2.5091	2.0878	1.3315	1.0886		1.5111	3.4789	2.4718	2.1576	2.1600
C9	4.5336	4.5370	4.1702	3.9157	2.7088	2.5064	2.2192	1.5111		2.6251	1.4683	1.0947	1.0963
N10	6.5871	6.0047	5.7274	5.6940	4.7728	4.5089	3.6366	3.4789	2.6251		1.1570	3.1494	3.1351
C11	5.6301	5.2555	4.9399	4.8233	3.7811	3.5328	2.8143	2.4718	1.4683	1.1570		2.0881	2.0784
H12	4.6381	4.6460	4.6428	4.1359	2.3750	2.6374	3.1095	2.1576	1.0947	3.1494	2.0881		1.7641
H13	5.0032	5.3121	4.6832	4.5350	3.4616	3.2154	2.5905	2.1600	1.0963	3.1351	2.0784	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.062	H1	C4	H3	108.308
H1	C4	C6	110.785	H2	C4	H3	108.275
H2	C4	C6	110.738	H3	C4	C6	111.517
C4	C6	H5	116.471	C4	C6	C8	124.788
H5	C6	C8	118.740	C6	C8	H7	120.142
C6	C8	C9	123.583	H7	C8	C9	116.275
C8	C9	C11	112.117	C8	C9	H12	110.782
C8	C9	H13	110.871	C9	C11	N10	178.939
C11	C9	H12	108.237	C11	C9	H13	107.385
H12	C9	H13	107.251

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.171
2	H	0.175
3	H	0.165
4	C	-0.726
5	H	0.144
6	C	0.121
7	H	0.160
8	C	-0.133
9	C	-0.137
10	N	-0.464
11	C	0.114
12	H	0.197
13	H	0.212

	x	y	z	Total
	3.786	2.388	0.277	4.485
CHELPG
AIM
ESP

	x	y	z
x	12.563	0.669	-0.776
y	0.669	7.799	-0.128
z	-0.776	-0.128	7.445

<r²>	235.055
(<r²>)^1/2	15.332

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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