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	hartrees
Energy at 0K	-249.353409
Energy at 298.15K	-249.360048
Nuclear repulsion energy	194.213539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3055	12.49
2	A	3159	3036	25.30
3	A	3142	3021	2.21
4	A	3114	2993	12.13
5	A	3111	2990	1.46
6	A	3050	2932	6.29
7	A	3047	2929	22.16
8	A	2385	2292	10.73
9	A	1771	1703	2.37
10	A	1456	1400	11.85
11	A	1444	1388	7.57
12	A	1420	1365	9.52
13	A	1391	1337	1.60
14	A	1334	1282	1.12
15	A	1314	1263	0.41
16	A	1278	1229	6.89
17	A	1208	1161	0.21
18	A	1132	1088	0.22
19	A	1098	1055	6.05
20	A	1051	1010	0.47
21	A	997	959	29.46
22	A	957	920	4.82
23	A	940	904	10.29
24	A	898	863	0.45
25	A	769	739	0.69
26	A	567	545	0.68
27	A	452	434	0.42
28	A	382	367	0.32
29	A	293	281	1.14
30	A	263	253	4.59
31	A	212	203	1.27
32	A	136	130	3.41
33	A	71	68	1.89

Atom	x (Å)	y (Å)	z (Å)
H1	3.613	0.275	0.091
H2	3.088	-1.134	-0.831
H3	2.740	-1.043	0.913
C4	2.798	-0.457	-0.013
H5	1.477	0.829	-1.232
C6	1.506	0.221	-0.320
H7	0.401	-0.466	1.336
C8	0.403	0.141	0.425
C9	-0.881	0.852	0.097
N10	-2.899	-0.801	-0.165
C11	-2.010	-0.066	-0.054
H12	-0.777	1.431	-0.831
H13	-1.145	1.567	0.893

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7641	1.7818	1.1009	2.5731	2.1478	3.5241	3.2301	4.5306	6.6059	5.6352	4.6323	4.9951
H2	1.7641		1.7812	1.1009	2.5709	2.1454	3.5165	3.2271	4.5340	6.0338	5.2665	4.6387	5.3093
H3	1.7818	1.7812		1.0977	3.1141	2.1540	2.4462	2.6643	4.1667	5.7464	4.9446	4.6399	4.6798
C4	1.1009	1.1009	1.0977		2.2093	1.4907	2.7506	2.5064	3.9055	5.7093	4.8234	4.1241	4.5232
H5	2.5731	2.5709	3.1141	2.2093		1.0964	3.0702	2.0909	2.7063	4.7902	3.7873	2.3667	3.4546
C6	2.1478	2.1454	2.1540	1.4907	1.0964		2.1055	1.3330	2.5031	4.5249	3.5372	2.6335	3.2105
H7	3.5241	3.5165	2.4462	2.7506	3.0702	2.1055		1.0940	2.2159	3.6405	2.8108	3.1112	2.5915
C8	3.2301	3.2271	2.6643	2.5064	2.0909	1.3330	1.0940		1.5037	3.4848	2.4689	2.1531	2.1562
C9	4.5306	4.5340	4.1667	3.9055	2.7063	2.5031	2.2159	1.5037		2.6225	1.4628	1.0995	1.1024
N10	6.6059	6.0338	5.7464	5.7093	4.7902	4.5249	3.6405	3.4848	2.6225		1.1598	3.1519	3.1320
C11	5.6352	5.2665	4.9446	4.8234	3.7873	3.5372	2.8108	2.4689	1.4628	1.1598		2.0894	2.0765
H12	4.6323	4.6387	4.6399	4.1241	2.3667	2.6335	3.1112	2.1531	1.0995	3.1519	2.0894		1.7688
H13	4.9951	5.3093	4.6798	4.5232	3.4546	3.2105	2.5915	2.1562	1.1024	3.1320	2.0765	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.490	H1	C4	H3	108.269
H1	C4	C6	111.051	H2	C4	H3	108.219
H2	C4	C6	110.861	H3	C4	C6	111.750
C4	C6	H5	116.470	C4	C6	C8	125.071
H5	C6	C8	118.459	C6	C8	H7	120.032
C6	C8	C9	123.765	H7	C8	C9	116.203
C8	C9	C11	112.658	C8	C9	H12	110.651
C8	C9	H13	110.720	C9	C11	N10	179.331
C11	C9	H12	108.430	C11	C9	H13	107.256
H12	C9	H13	106.892

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

using model chemistry: B1B95/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	0.050
2	H	0.053
3	H	0.034
4	C	0.002
5	H	-0.002
6	C	-0.088
7	H	0.009
8	C	-0.042
9	C	0.042
10	N	-0.127
11	C	-0.087
12	H	0.069
13	H	0.086

	x	y	z	Total
	3.524	2.133	0.286	4.129
CHELPG
AIM
ESP

	x	y	z
x	12.018	0.338	-0.799
y	0.338	6.903	-0.422
z	-0.799	-0.422	6.734

<r²>	234.469
(<r²>)^1/2	15.312

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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