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	hartrees
Energy at 0K	-249.176167
Energy at 298.15K	-249.182822
Nuclear repulsion energy	194.330651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3038	13.97
2	A	3170	3015	28.21
3	A	3154	2999	2.09
4	A	3123	2970	15.63
5	A	3119	2966	2.01
6	A	3063	2913	7.87
7	A	3062	2912	21.19
8	A	2398	2280	10.72
9	A	1782	1694	2.05
10	A	1517	1442	11.27
11	A	1505	1431	8.48
12	A	1480	1408	10.30
13	A	1441	1370	2.84
14	A	1374	1306	1.23
15	A	1346	1280	0.28
16	A	1316	1251	5.60
17	A	1239	1179	0.15
18	A	1153	1096	0.68
19	A	1103	1049	3.72
20	A	1079	1026	0.21
21	A	1011	961	33.82
22	A	966	918	12.91
23	A	959	912	2.68
24	A	914	869	0.57
25	A	775	737	0.74
26	A	574	546	0.51
27	A	456	434	0.57
28	A	388	369	0.71
29	A	295	281	1.25
30	A	266	253	4.98
31	A	211	201	1.17
32	A	136	130	3.84
33	A	72	68	2.09

Atom	x (Å)	y (Å)	z (Å)
H1	3.755	0.149	-0.009
H2	2.965	-1.102	-0.857
H3	2.976	-1.072	0.895
C4	2.846	-0.437	-0.028
H5	1.789	1.432	-0.056
C6	1.624	0.350	0.030
H7	0.199	-1.186	0.032
C8	0.404	-0.085	0.012
C9	-0.875	0.801	-0.005
N10	-3.045	-0.673	-0.000
C11	-2.098	-0.015	-0.013
H12	-0.886	1.398	-0.881
H13	-0.888	1.403	0.896

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7055	1.7080	1.0825	2.3482	2.1411	3.7989	3.3593	4.6760	6.8497	5.8553	4.8848	4.8938
H2	1.7055		1.7517	1.0690	2.9068	2.1667	2.9069	2.8898	4.3703	6.0863	5.2472	4.5922	4.9192
H3	1.7080	1.7517		1.1282	2.9298	2.1443	2.9097	2.8925	4.3758	6.0999	5.2614	4.9164	4.5884
C4	1.0825	1.0690	1.1282		2.1474	1.4544	2.7512	2.4670	3.9214	5.8953	4.9615	4.2451	4.2638
H5	2.3482	2.9068	2.9298	2.1474		1.0981	3.0646	2.0550	2.7384	5.2726	4.1475	2.7997	2.8412
C6	2.1411	2.1667	2.1443	1.4544	1.0981		2.0953	1.2950	2.5397	4.7796	3.7398	2.8687	2.8581
H7	3.7989	2.9069	2.9097	2.7512	3.0646	2.0953		1.1207	2.2594	3.2846	2.5789	2.9484	2.9382
C8	3.3593	2.8898	2.8925	2.4670	2.0550	1.2950	1.1207		1.5561	3.4989	2.5031	2.1594	2.1597
C9	4.6760	4.3703	4.3758	3.9214	2.7384	2.5397	2.2594	1.5561		2.6229	1.4697	1.0609	1.0838
N10	6.8497	6.0863	6.0999	5.8953	5.2726	4.7796	3.2846	3.4989	2.6229		1.1534	3.1189	3.1251
C11	5.8553	5.2472	5.2614	4.9615	4.1475	3.7398	2.5789	2.5031	1.4697	1.1534		2.0542	2.0737
H12	4.8848	4.5922	4.9164	4.2451	2.7997	2.8687	2.9484	2.1594	1.0609	3.1189	2.0542		1.7778
H13	4.8938	4.9192	4.5884	4.2638	2.8412	2.8581	2.9382	2.1597	1.0838	3.1251	2.0737	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	104.878	H1	C4	H3	101.157
H1	C4	C6	114.327	H2	C4	H3	105.709
H2	C4	C6	117.518	H3	C4	C6	111.634
C4	C6	H5	113.825	C4	C6	C8	127.519
H5	C6	C8	118.120	C6	C8	H7	120.134
C6	C8	C9	125.698	H7	C8	C9	114.154
C8	C9	C11	111.602	C8	C9	H12	109.747
C8	C9	H13	108.460	C9	C11	N10	178.567
C11	C9	H12	107.431	C11	C9	H13	107.644
H12	C9	H13	111.969

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

using model chemistry: HSEh1PBE/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	0.188
2	H	0.192
3	H	0.186
4	C	-0.565
5	H	0.161
6	C	-0.115
7	H	0.177
8	C	-0.115
9	C	-0.459
10	N	-0.472
11	C	0.364
12	H	0.227
13	H	0.231

	x	y	z	Total
	3.603	2.232	0.289	4.248
CHELPG
AIM
ESP

	x	y	z
x	11.538	0.468	-0.842
y	0.468	6.549	-0.381
z	-0.842	-0.381	6.365

<r²>	233.998
(<r²>)^1/2	15.297

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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