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	hartrees
Energy at 0K	-249.296066
Energy at 298.15K	-249.302554
HF Energy	-249.296066
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3052	22.13
2	A	3086	3025	39.35
3	A	3068	3008	2.70
4	A	3031	2972	23.53
5	A	3030	2971	4.97
6	A	2978	2920	31.84
7	A	2975	2917	13.56
8	A	2289	2244	8.01
9	A	1715	1682	2.00
10	A	1491	1462	8.91
11	A	1480	1451	6.58
12	A	1455	1427	7.62
13	A	1412	1384	1.55
14	A	1343	1317	1.72
15	A	1320	1295	0.39
16	A	1288	1263	8.81
17	A	1214	1190	0.12
18	A	1122	1100	0.66
19	A	1058	1037	3.56
20	A	1052	1031	0.06
21	A	979	960	28.40
22	A	946	928	10.84
23	A	920	902	3.03
24	A	884	866	0.63
25	A	746	731	0.67
26	A	558	547	0.74
27	A	445	436	0.40
28	A	368	360	0.53
29	A	284	279	0.94
30	A	257	252	4.60
31	A	204	200	1.16
32	A	130	128	3.53
33	A	63	62	1.98

Atom	x (Å)	y (Å)	z (Å)
H1	3.627	0.263	0.058
H2	3.080	-1.187	-0.792
H3	2.750	-1.008	0.950
C4	2.804	-0.467	-0.005
H5	1.473	0.773	-1.272
C6	1.504	0.210	-0.332
H7	0.401	-0.391	1.370
C8	0.404	0.173	0.434
C9	-0.892	0.877	0.081
N10	-2.889	-0.837	-0.150
C11	-2.014	-0.066	-0.055
H12	-0.783	1.435	-0.862
H13	-1.162	1.612	0.859

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7678	1.7834	1.1023	2.5823	2.1595	3.5438	3.2462	4.5604	6.6117	5.6515	4.6551	5.0398
H2	1.7678		1.7827	1.1023	2.5800	2.1567	3.5343	3.2429	4.5609	6.0142	5.2677	4.6698	5.3445
H3	1.7834	1.7827		1.0987	3.1209	2.1636	2.4648	2.6767	4.1918	5.7481	4.9588	4.6620	4.7096
C4	1.1023	1.1023	1.0987		2.2170	1.5022	2.7696	2.5222	3.9334	5.7068	4.8343	4.1496	4.5608
H5	2.5823	2.5800	3.1209	2.2170		1.0961	3.0801	2.1006	2.7265	4.7834	3.7872	2.3868	3.4911
C6	2.1595	2.1567	2.1636	1.5022	1.0961		2.1155	1.3405	2.5205	4.5197	3.5390	2.6477	3.2388
H7	3.5438	3.5343	2.4648	2.7696	3.0801	2.1155		1.0933	2.2230	3.6518	2.8227	3.1176	2.5922
C8	3.2462	3.2429	2.6767	2.5222	2.1006	1.3405	1.0933		1.5163	3.4937	2.4782	2.1635	2.1693
C9	4.5604	4.5609	4.1918	3.9334	2.7265	2.5205	2.2230	1.5163		2.6421	1.4721	1.1009	1.1040
N10	6.6117	6.0142	5.7481	5.7068	4.7834	4.5197	3.6518	3.4937	2.6421		1.1702	3.1786	3.1622
C11	5.6515	5.2677	4.9588	4.8343	3.7872	3.5390	2.8227	2.4782	1.4721	1.1702		2.1021	2.0924
H12	4.6551	4.6698	4.6620	4.1496	2.3868	2.6477	3.1176	2.1635	1.1009	3.1786	2.1021		1.7706
H13	5.0398	5.3445	4.7096	4.5608	3.4911	3.2388	2.5922	2.1693	1.1040	3.1622	2.0924	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.685	H1	C4	H3	108.206
H1	C4	C6	111.110	H2	C4	H3	108.163
H2	C4	C6	110.919	H3	C4	C6	111.570
C4	C6	H5	116.339	C4	C6	C8	124.931
H5	C6	C8	118.730	C6	C8	H7	120.213
C6	C8	C9	123.785	H7	C8	C9	116.002
C8	C9	C11	112.146	C8	C9	H12	110.522
C8	C9	H13	110.890	C9	C11	N10	177.652
C11	C9	H12	108.588	C11	C9	H13	107.653
H12	C9	H13	106.845

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

using model chemistry: B97D3/6-31G*

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
1	H	0.167
2	H	0.171
3	H	0.165
4	C	-0.503
5	H	0.134
6	C	-0.087
7	H	0.149
8	C	-0.088
9	C	-0.408
10	N	-0.463
11	C	0.358
12	H	0.201
13	H	0.205

	x	y	z	Total
	3.537	2.214	0.252	4.181
CHELPG
AIM
ESP

	x	y	z
x	11.988	0.429	-0.833
y	0.429	6.731	-0.367
z	-0.833	-0.367	6.535

<r²>	235.552
(<r²>)^1/2	15.348

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

using model chemistry: B97D3/6-31G*

States and conformations

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