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	hartrees
Energy at 0K	-249.451407
Energy at 298.15K	-249.458069
Nuclear repulsion energy	194.847840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3034	13.01
2	A	3132	3011	24.17
3	A	3113	2994	2.44
4	A	3085	2966	1.35
5	A	3080	2962	13.15
6	A	3031	2914	6.32
7	A	3028	2912	20.26
8	A	2363	2272	12.48
9	A	1747	1680	2.03
10	A	1482	1425	12.39
11	A	1471	1414	7.69
12	A	1448	1393	10.49
13	A	1408	1354	3.16
14	A	1351	1299	1.90
15	A	1332	1281	0.54
16	A	1296	1247	5.10
17	A	1222	1175	0.13
18	A	1136	1092	0.57
19	A	1082	1041	5.56
20	A	1067	1026	0.82
21	A	1003	964	38.73
22	A	952	915	11.69
23	A	945	908	1.92
24	A	902	868	0.97
25	A	774	744	0.62
26	A	570	548	0.55
27	A	452	435	0.54
28	A	380	365	0.61
29	A	293	282	1.38
30	A	264	254	5.24
31	A	207	199	1.06
32	A	136	131	3.90
33	A	72	69	2.30

Atom	x (Å)	y (Å)	z (Å)
H1	3.603	0.274	0.106
H2	3.088	-1.111	-0.839
H3	2.734	-1.052	0.894
C4	2.795	-0.454	-0.015
H5	1.479	0.844	-1.211
C6	1.503	0.227	-0.315
H7	0.396	-0.486	1.314
C8	0.403	0.131	0.420
C9	-0.881	0.847	0.101
N10	-2.893	-0.794	-0.167
C11	-2.009	-0.066	-0.054
H12	-0.778	1.430	-0.817
H13	-1.139	1.552	0.900

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7537	1.7701	1.0937	2.5629	2.1419	3.5093	3.2177	4.5199	6.5887	5.6241	4.6233	4.9743
H2	1.7537		1.7696	1.0936	2.5598	2.1397	3.5033	3.2156	4.5249	6.0278	5.2624	4.6266	5.2901
H3	1.7701	1.7696		1.0903	3.0988	2.1479	2.4418	2.6567	4.1598	5.7325	4.9365	4.6283	4.6671
C4	1.0937	1.0936	1.0903		2.2015	1.4909	2.7428	2.5007	3.9013	5.7007	4.8200	4.1179	4.5097
H5	2.5629	2.5598	3.0988	2.2015		1.0885	3.0525	2.0803	2.7006	4.7846	3.7863	2.3648	3.4365
C6	2.1419	2.1397	2.1479	1.4909	1.0885		2.0944	1.3264	2.4982	4.5157	3.5339	2.6270	3.1954
H7	3.5093	3.5033	2.4418	2.7428	3.0525	2.0944		1.0861	2.2087	3.6210	2.7989	3.0966	2.5849
C8	3.2177	3.2156	2.6567	2.5007	2.0803	1.3264	1.0861		1.5044	3.4742	2.4666	2.1475	2.1507
C9	4.5199	4.5249	4.1598	3.9013	2.7006	2.4982	2.2087	1.5044		2.6105	1.4598	1.0925	1.0956
N10	6.5887	6.0278	5.7325	5.7007	4.7846	4.5157	3.6210	3.4742	2.6105		1.1508	3.1372	3.1176
C11	5.6241	5.2624	4.9365	4.8200	3.7863	3.5339	2.7989	2.4666	1.4598	1.1508		2.0822	2.0700
H12	4.6233	4.6266	4.6283	4.1179	2.3648	2.6270	3.0966	2.1475	1.0925	3.1372	2.0822		1.7581
H13	4.9743	5.2901	4.6671	4.5097	3.4365	3.1954	2.5849	2.1507	1.0956	3.1176	2.0700	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.601	H1	C4	H3	108.286
H1	C4	C6	111.000	H2	C4	H3	108.244
H2	C4	C6	110.830	H3	C4	C6	111.691
C4	C6	H5	116.316	C4	C6	C8	125.053
H5	C6	C8	118.631	C6	C8	H7	120.158
C6	C8	C9	123.778	H7	C8	C9	116.063
C8	C9	C11	112.629	C8	C9	H12	110.574
C8	C9	H13	110.646	C9	C11	N10	179.341
C11	C9	H12	108.486	C11	C9	H13	107.348
H12	C9	H13	106.933

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

using model chemistry: B3PW91/cc-pVTZ

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	0.096
2	H	0.099
3	H	0.093
4	C	-0.238
5	H	0.109
6	C	-0.110
7	H	0.119
8	C	-0.137
9	C	-0.127
10	N	-0.078
11	C	-0.072
12	H	0.120
13	H	0.126

	x	y	z	Total
	3.716	2.253	0.320	4.358
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>	233.939
(<r²>)^1/2	15.295

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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