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	hartrees
Energy at 0K	-41.048087
Energy at 298.15K	-41.055067
Nuclear repulsion energy	102.143276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3365	3033	28.59
2	A	3338	3009	56.04
3	A	3319	2992	4.89
4	A	3302	2976	32.98
5	A	3275	2952	59.96
6	A	3253	2933	23.92
7	A	3207	2891	60.59
8	A	2502	2256	18.81
9	A	1879	1694	1.38
10	A	1632	1471	14.39
11	A	1621	1461	11.94
12	A	1619	1459	14.33
13	A	1570	1416	3.63
14	A	1502	1354	3.77
15	A	1464	1319	0.65
16	A	1441	1299	4.52
17	A	1346	1213	0.71
18	A	1248	1125	1.58
19	A	1202	1084	3.80
20	A	1163	1048	0.98
21	A	1129	1018	69.58
22	A	1063	958	6.75
23	A	1016	915	5.54
24	A	977	881	12.94
25	A	872	786	3.39
26	A	617	556	2.25
27	A	479	432	0.75
28	A	414	374	0.31
29	A	321	289	1.87
30	A	286	258	6.52
31	A	210	190	0.90
32	A	146	132	4.22
33	A	77	69	2.43

Atom	x (Å)	y (Å)	z (Å)
H1	3.566	0.291	0.151
H2	3.074	-1.038	-0.890
H3	2.700	-1.088	0.835
C4	2.772	-0.435	-0.033
H5	1.434	0.933	-1.163
C6	1.454	0.267	-0.310
H7	0.335	-0.561	1.278
C8	0.337	0.109	0.430
C9	-0.969	0.841	0.145
N10	-2.990	-0.841	-0.224
C11	-2.106	-0.104	-0.065
H12	-0.875	1.464	-0.740
H13	-1.235	1.489	0.978

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7585	1.7663	1.0912	2.5859	2.1615	3.5265	3.2461	4.5689	6.6641	5.6905	4.6789	5.0172
H2	1.7585		1.7660	1.0910	2.5792	2.1598	3.5259	3.2482	4.5777	6.1043	5.3287	4.6776	5.3337
H3	1.7663	1.7660		1.0881	3.1113	2.1671	2.4629	2.6791	4.2025	5.7931	4.9879	4.6658	4.7059
C4	1.0912	1.0910	1.0881		2.2233	1.5188	2.7702	2.5378	3.9576	5.7802	4.8903	4.1725	4.5590
H5	2.5859	2.5792	3.1113	2.2233		1.0830	3.0657	2.1026	2.7375	4.8581	3.8488	2.4063	3.4664
C6	2.1615	2.1598	2.1671	1.5188	1.0830		2.1116	1.3493	2.5321	4.5816	3.5885	2.6540	3.2226
H7	3.5265	3.5259	2.4629	2.7702	3.0657	2.1116		1.0804	2.2253	3.6596	2.8240	3.1041	2.5997
C8	3.2461	3.2482	2.6791	2.5378	2.1026	1.3493	1.0804		1.5249	3.5218	2.5025	2.1621	2.1628
C9	4.5689	4.5777	4.2025	3.9576	2.7375	2.5321	2.2253	1.5249		2.6551	1.4932	1.0859	1.0884
N10	6.6641	6.1043	5.7931	5.7802	4.8581	4.5816	3.6596	3.5218	2.6551		1.1619	3.1708	3.1551
C11	5.6905	5.3287	4.9879	4.8903	3.8488	3.5885	2.8240	2.5025	1.4932	1.1619		2.1046	2.0939
H12	4.6789	4.6776	4.6658	4.1725	2.4063	2.6540	3.1041	2.1621	1.0859	3.1708	2.1046		1.7553
H13	5.0172	5.3337	4.7059	4.5590	3.4664	3.2226	2.5997	2.1628	1.0884	3.1551	2.0939	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.374	H1	C4	H3	108.290
H1	C4	C6	110.749	H2	C4	H3	108.272
H2	C4	C6	110.623	H3	C4	C6	111.395
C4	C6	H5	116.409	C4	C6	C8	124.355
H5	C6	C8	119.236	C6	C8	H7	120.305
C6	C8	C9	123.405	H7	C8	C9	116.290
C8	C9	C11	112.022	C8	C9	H12	110.691
C8	C9	H13	110.594	C9	C11	N10	179.738
C11	C9	H12	108.338	C11	C9	H13	107.369
H12	C9	H13	107.660

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

using model chemistry: HF/CEP-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	0.115
2	H	0.118
3	H	0.138
4	C	-0.390
5	H	0.237
6	C	-0.179
7	H	0.261
8	C	-0.195
9	C	-0.148
10	N	0.342
11	C	-0.591
12	H	0.155
13	H	0.138

	x	y	z	Total
	3.973	2.578	0.457	4.758
CHELPG
AIM
ESP

	x	y	z
x	11.266	0.803	-1.023
y	0.803	6.473	-0.217
z	-1.023	-0.217	6.195

<r²>	188.144
(<r²>)^1/2	13.717

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

using model chemistry: HF/CEP-31G

States and conformations

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