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	hartrees
Energy at 0K	-249.480669
Energy at 298.15K	-249.487333
Nuclear repulsion energy	194.117499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3047	14.31
2	A	3132	3022	24.86
3	A	3111	3002	4.74
4	A	3078	2970	2.59
5	A	3074	2967	16.41
6	A	3025	2919	23.17
7	A	3024	2918	7.57
8	A	2362	2279	9.51
9	A	1747	1686	2.04
10	A	1490	1438	8.59
11	A	1479	1427	5.62
12	A	1456	1405	7.34
13	A	1414	1364	1.55
14	A	1355	1308	2.10
15	A	1335	1289	0.35
16	A	1300	1254	9.01
17	A	1224	1181	0.11
18	A	1133	1093	0.64
19	A	1074	1036	4.23
20	A	1071	1034	0.58
21	A	1013	977	23.55
22	A	956	922	9.96
23	A	938	905	2.34
24	A	901	869	1.10
25	A	774	747	0.69
26	A	571	551	0.32
27	A	452	436	0.65
28	A	391	377	1.12
29	A	295	285	1.25
30	A	264	255	4.37
31	A	212	205	0.94
32	A	137	132	3.92
33	A	73	70	2.14

Atom	x (Å)	y (Å)	z (Å)
H1	3.617	0.272	0.098
H2	3.098	-1.127	-0.831
H3	2.746	-1.046	0.906
C4	2.805	-0.457	-0.013
H5	1.486	0.831	-1.223
C6	1.506	0.224	-0.318
H7	0.395	-0.466	1.325
C8	0.405	0.140	0.422
C9	-0.886	0.855	0.097
N10	-2.900	-0.804	-0.164
C11	-2.016	-0.068	-0.054
H12	-0.782	1.435	-0.826
H13	-1.145	1.568	0.892

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7581	1.7744	1.0968	2.5693	2.1518	3.5253	3.2305	4.5405	6.6100	5.6448	4.6427	4.9985
H2	1.7581		1.7740	1.0967	2.5669	2.1495	3.5196	3.2287	4.5455	6.0431	5.2795	4.6495	5.3134
H3	1.7744	1.7740		1.0933	3.1066	2.1567	2.4576	2.6689	4.1791	5.7520	4.9557	4.6483	4.6881
C4	1.0968	1.0967	1.0933		2.2063	1.4983	2.7567	2.5114	3.9195	5.7177	4.8371	4.1366	4.5307
H5	2.5693	2.5669	3.1066	2.2063		1.0902	3.0608	2.0864	2.7150	4.7987	3.7995	2.3801	3.4553
C6	2.1518	2.1495	2.1567	1.4983	1.0902		2.1005	1.3296	2.5090	4.5269	3.5440	2.6383	3.2096
H7	3.5253	3.5196	2.4576	2.7567	3.0608	2.1005		1.0878	2.2126	3.6319	2.8062	3.1029	2.5880
C8	3.2305	3.2287	2.6689	2.5114	2.0864	1.3296	1.0878		1.5114	3.4867	2.4761	2.1550	2.1594
C9	4.5405	4.5455	4.1791	3.9195	2.7150	2.5090	2.2126	1.5114		2.6217	1.4663	1.0953	1.0984
N10	6.6100	6.0431	5.7520	5.7177	4.7987	4.5269	3.6319	3.4867	2.6217		1.1555	3.1519	3.1330
C11	5.6448	5.2795	4.9557	4.8371	3.7995	3.5440	2.8062	2.4761	1.4663	1.1555		2.0920	2.0800
H12	4.6427	4.6495	4.6483	4.1366	2.3801	2.6383	3.1029	2.1550	1.0953	3.1519	2.0920		1.7607
H13	4.9985	5.3134	4.6881	4.5307	3.4553	3.2096	2.5880	2.1594	1.0984	3.1330	2.0800	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.554	H1	C4	H3	108.227
H1	C4	C6	111.079	H2	C4	H3	108.193
H2	C4	C6	110.904	H3	C4	C6	111.686
C4	C6	H5	116.036	C4	C6	C8	125.158
H5	C6	C8	118.807	C6	C8	H7	120.337
C6	C8	C9	123.926	H7	C8	C9	115.736
C8	C9	C11	112.508	C8	C9	H12	110.507
C8	C9	H13	110.673	C9	C11	N10	179.306
C11	C9	H12	108.643	C11	C9	H13	107.529
H12	C9	H13	106.764

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.132
2	H	0.135
3	H	0.127
4	C	-0.427
5	H	0.089
6	C	-0.022
7	H	0.104
8	C	-0.024
9	C	-0.377
10	N	-0.306
11	C	0.258
12	H	0.153
13	H	0.158

	x	y	z	Total
	3.592	2.199	0.304	4.222
CHELPG
AIM
ESP

	x	y	z
x	11.984	0.374	-0.763
y	0.374	6.949	-0.345
z	-0.763	-0.345	6.721

<r²>	235.185
(<r²>)^1/2	15.336

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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