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	hartrees
Energy at 0K	-249.403226
Energy at 298.15K	-249.409890
Nuclear repulsion energy	194.408103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3044	12.88
2	A	3175	3021	26.98
3	A	3158	3005	2.18
4	A	3127	2976	15.06
5	A	3126	2974	1.88
6	A	3067	2918	6.47
7	A	3063	2914	21.97
8	A	2400	2283	10.96
9	A	1780	1694	2.02
10	A	1504	1431	11.07
11	A	1493	1421	8.18
12	A	1467	1396	10.30
13	A	1429	1360	2.63
14	A	1366	1300	1.20
15	A	1342	1277	0.36
16	A	1308	1244	5.30
17	A	1232	1172	0.14
18	A	1147	1091	0.70
19	A	1098	1045	4.07
20	A	1074	1022	0.31
21	A	1012	963	34.07
22	A	961	915	12.12
23	A	956	910	3.20
24	A	910	866	0.60
25	A	775	738	0.73
26	A	574	546	0.54
27	A	456	434	0.59
28	A	387	368	0.70
29	A	295	281	1.26
30	A	266	253	5.04
31	A	209	199	1.15
32	A	137	130	3.87
33	A	72	68	2.11

Atom	x (Å)	y (Å)	z (Å)
H1	3.607	0.271	0.093
H2	3.085	-1.135	-0.823
H3	2.737	-1.037	0.911
C4	2.797	-0.458	-0.012
H5	1.477	0.821	-1.231
C6	1.503	0.221	-0.321
H7	0.399	-0.457	1.332
C8	0.403	0.143	0.425
C9	-0.882	0.856	0.096
N10	-2.894	-0.805	-0.162
C11	-2.009	-0.066	-0.054
H12	-0.778	1.430	-0.830
H13	-1.144	1.570	0.887

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7568	1.7716	1.0950	2.5680	2.1454	3.5153	3.2237	4.5272	6.5946	5.6282	4.6288	4.9889
H2	1.7568		1.7711	1.0949	2.5652	2.1433	3.5097	3.2219	4.5326	6.0246	5.2615	4.6373	5.3029
H3	1.7716	1.7711		1.0919	3.1032	2.1507	2.4454	2.6600	4.1648	5.7372	4.9396	4.6341	4.6752
C4	1.0950	1.0949	1.0919		2.2050	1.4933	2.7485	2.5058	3.9074	5.7031	4.8215	4.1243	4.5215
H5	2.5680	2.5652	3.1032	2.2050		1.0899	3.0596	2.0862	2.7062	4.7840	3.7839	2.3696	3.4510
C6	2.1454	2.1433	2.1507	1.4933	1.0899		2.1002	1.3310	2.5028	4.5177	3.5334	2.6311	3.2066
H7	3.5153	3.5097	2.4454	2.7485	3.0596	2.1002		1.0875	2.2118	3.6333	2.8061	3.1014	2.5855
C8	3.2237	3.2219	2.6600	2.5058	2.0862	1.3310	1.0875		1.5061	3.4806	2.4681	2.1509	2.1547
C9	4.5272	4.5326	4.1648	3.9074	2.7062	2.5028	2.2118	1.5061		2.6217	1.4635	1.0942	1.0970
N10	6.5946	6.0246	5.7372	5.7031	4.7840	4.5177	3.6333	3.4806	2.6217		1.1583	3.1492	3.1310
C11	5.6282	5.2615	4.9396	4.8215	3.7839	3.5334	2.8061	2.4681	1.4635	1.1583		2.0864	2.0757
H12	4.6288	4.6373	4.6341	4.1243	2.3696	2.6311	3.1014	2.1509	1.0942	3.1492	2.0864		1.7603
H13	4.9889	5.3029	4.6752	4.5215	3.4510	3.2066	2.5855	2.1547	1.0970	3.1310	2.0757	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.692	H1	C4	H3	108.212
H1	C4	C6	111.040	H2	C4	H3	108.172
H2	C4	C6	110.874	H3	C4	C6	111.661
C4	C6	H5	116.347	C4	C6	C8	124.958
H5	C6	C8	118.695	C6	C8	H7	120.210
C6	C8	C9	123.693	H7	C8	C9	116.096
C8	C9	C11	112.420	C8	C9	H12	110.619
C8	C9	H13	110.760	C9	C11	N10	179.197
C11	C9	H12	108.463	C11	C9	H13	107.460
H12	C9	H13	106.904

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

using model chemistry: mPW1PW91/6-31G**

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	0.150
2	H	0.154
3	H	0.145
4	C	-0.435
5	H	0.123
6	C	-0.089
7	H	0.139
8	C	-0.086
9	C	-0.357
10	N	-0.482
11	C	0.356
12	H	0.187
13	H	0.195

	x	y	z	Total
	3.634	2.234	0.296	4.276
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	234.014
(<r²>)^1/2	15.298

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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