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	hartrees
Energy at 0K	-209.579948
Energy at 298.15K	-209.584358
HF Energy	-208.853903
Nuclear repulsion energy	137.833663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3055	4.85
2	A'	3198	3038	7.82
3	A'	3173	3015	8.38
4	A'	3072	2919	12.12
5	A'	2190	2081	0.48
6	A'	1704	1619	5.61
7	A'	1509	1434	13.75
8	A'	1428	1357	2.02
9	A'	1332	1266	0.14
10	A'	1313	1248	0.76
11	A'	1147	1090	0.00
12	A'	1045	993	5.22
13	A'	917	872	6.04
14	A'	553	526	0.02
15	A'	393	373	1.23
16	A'	174	166	3.87
17	A"	3149	2992	9.81
18	A"	1494	1420	8.63
19	A"	1072	1018	0.97
20	A"	990	941	43.32
21	A"	788	748	0.73
22	A"	474	450	3.69
23	A"	197	187	1.42
24	A"	172	163	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	2.642	0.458	0.000
H2	2.653	-1.085	0.881
H3	2.653	-1.085	-0.881
C4	2.262	-0.567	0.000
H5	0.275	-1.563	0.000
C6	0.765	-0.591	0.000
H7	0.447	1.506	0.000
C8	0.000	0.516	0.000
N9	-2.607	0.414	0.000
C10	-1.431	0.454	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7770	1.7770	1.0928	3.1126	2.1501	2.4330	2.6431	5.2494	4.0733
H2	1.7770		1.7627	1.0949	2.5805	2.1411	3.5156	3.2215	5.5398	4.4525
H3	1.7770	1.7627		1.0949	2.5805	2.1411	3.5156	3.2215	5.5398	4.4525
C4	1.0928	1.0949	1.0949		2.2227	1.4967	2.7552	2.5075	4.9664	3.8313
H5	3.1126	2.5805	2.5805	2.2227		1.0889	3.0744	2.0971	3.4949	2.6421
C6	2.1501	2.1411	2.1411	1.4967	1.0889		2.1213	1.3455	3.5186	2.4322
H7	2.4330	3.5156	3.5156	2.7552	3.0744	2.1213		1.0868	3.2433	2.1525
C8	2.6431	3.2215	3.2215	2.5075	2.0971	1.3455	1.0868		2.6088	1.4322
N9	5.2494	5.5398	5.5398	4.9664	3.4949	3.5186	3.2433	2.6088		1.1766
C10	4.0733	4.4525	4.4525	3.8313	2.6421	2.4322	2.1525	1.4322	1.1766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.645	H1	C4	H3	108.645
H1	C4	C6	111.308	H2	C4	H3	107.219
H2	C4	C6	110.453	H3	C4	C6	110.453
C4	C6	H5	117.684	C4	C6	C8	123.738
H5	C6	C8	118.578	C6	C8	H7	121.046
C6	C8	C10	122.205	H7	C8	C10	116.748
C8	C10	N9	179.505

All results from a given calculation for C₄H₅N ((E)-2-Butenenitrile)

using model chemistry: MP2/6-311G**

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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All results from a given calculation for C4H5N ((E)-2-Butenenitrile)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₄H₅N ((E)-2-Butenenitrile)