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	hartrees
Energy at 0K	-248.001123
Energy at 298.15K	-248.007938
Nuclear repulsion energy	194.049852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3053	13.64
2	A	3154	3026	17.04
3	A	3131	3004	3.58
4	A	3101	2975	1.04
5	A	3099	2973	13.23
6	A	3051	2927	4.13
7	A	3045	2921	16.70
8	A	2352	2256	4.15
9	A	1749	1678	0.96
10	A	1548	1485	13.75
11	A	1542	1479	11.63
12	A	1507	1446	18.00
13	A	1459	1400	7.64
14	A	1391	1334	1.95
15	A	1366	1311	1.38
16	A	1344	1290	0.95
17	A	1282	1230	0.29
18	A	1156	1109	2.18
19	A	1105	1060	0.97
20	A	1068	1024	1.27
21	A	1013	971	48.67
22	A	987	947	14.35
23	A	954	915	2.90
24	A	910	873	1.91
25	A	789	757	0.66
26	A	617	592	1.84
27	A	466	447	0.51
28	A	450	432	0.05
29	A	317	304	1.48
30	A	272	261	4.46
31	A	203	194	1.45
32	A	146	140	2.69
33	A	68	66	1.67

Atom	x (Å)	y (Å)	z (Å)
H1	3.606	0.266	0.036
H2	3.053	-1.215	-0.758
H3	2.733	-0.968	0.975
C4	2.789	-0.468	0.003
H5	1.451	0.721	-1.300
C6	1.486	0.201	-0.342
H7	0.412	-0.330	1.391
C8	0.405	0.191	0.436
C9	-0.896	0.882	0.069
N10	-2.862	-0.845	-0.141
C11	-1.996	-0.072	-0.051
H12	-0.783	1.417	-0.883
H13	-1.163	1.624	0.837

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7693	1.7798	1.0985	2.5762	2.1547	3.5207	3.2274	4.5442	6.5656	5.6130	4.6297	5.0232
H2	1.7693		1.7791	1.0984	2.5707	2.1523	3.5176	3.2269	4.5468	5.9583	5.2244	4.6537	5.3268
H3	1.7798	1.7791		1.0951	3.1102	2.1578	2.4428	2.6563	4.1728	5.7067	4.9211	4.6371	4.6813
C4	1.0985	1.0984	1.0951		2.2138	1.5047	2.7565	2.5115	3.9251	5.6659	4.8018	4.1348	4.5487
H5	2.5762	2.5707	3.1102	2.2138		1.0908	3.0705	2.0951	2.7221	4.7332	3.7513	2.3769	3.4954
C6	2.1547	2.1523	2.1578	1.5047	1.0908		2.1070	1.3320	2.5113	4.4768	3.5047	2.6306	3.2300
H7	3.5207	3.5176	2.4428	2.7565	3.0705	2.1070		1.0884	2.2197	3.6515	2.8185	3.1068	2.5698
C8	3.2274	3.2269	2.6563	2.5115	2.0951	1.3320	1.0884		1.5176	3.4754	2.4633	2.1569	2.1613
C9	4.5442	4.5468	4.1728	3.9251	2.7221	2.5113	2.2197	1.5176		2.6259	1.4611	1.0981	1.1004
N10	6.5656	5.9583	5.7067	5.6659	4.7332	4.4768	3.6515	3.4754	2.6259		1.1649	3.1614	3.1528
C11	5.6130	5.2244	4.9211	4.8018	3.7513	3.5047	2.8185	2.4633	1.4611	1.1649		2.0933	2.0873
H12	4.6297	4.6537	4.6371	4.1348	2.3769	2.6306	3.1068	2.1569	1.0981	3.1614	2.0933		1.7737
H13	5.0232	5.3268	4.6813	4.5487	3.4954	3.2300	2.5698	2.1613	1.1004	3.1528	2.0873	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.289	H1	C4	H3	108.461
H1	C4	C6	110.765	H2	C4	H3	108.405
H2	C4	C6	110.575	H3	C4	C6	111.219
C4	C6	H5	116.150	C4	C6	C8	124.479
H5	C6	C8	119.371	C6	C8	H7	120.706
C6	C8	C9	123.460	H7	C8	C9	115.834
C8	C9	C11	111.563	C8	C9	H12	110.065
C8	C9	H13	110.276	C9	C11	N10	179.134
C11	C9	H12	108.937	C11	C9	H13	108.328
H12	C9	H13	107.566

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

using model chemistry: B3PW91/3-21G*

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	0.230
2	H	0.234
3	H	0.225
4	C	-0.667
5	H	0.211
6	C	-0.182
7	H	0.225
8	C	-0.157
9	C	-0.567
10	N	-0.492
11	C	0.379
12	H	0.277
13	H	0.284

	x	y	z	Total
	3.370	2.169	0.211	4.013
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>	233.033
(<r²>)^1/2	15.265

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

using model chemistry: B3PW91/3-21G*

States and conformations

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