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	hartrees
Energy at 0K	-209.497786
Energy at 298.15K	-209.502200
HF Energy	-208.806863
Nuclear repulsion energy	137.896799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3048	3.87
2	A'	3200	3028	8.45
3	A'	3164	2995	11.10
4	A'	3075	2910	13.13
5	A'	2374	2247	2.94
6	A'	1768	1674	4.21
7	A'	1542	1460	11.82
8	A'	1473	1394	2.36
9	A'	1368	1294	0.21
10	A'	1352	1280	0.33
11	A'	1167	1104	0.14
12	A'	1061	1004	4.77
13	A'	938	888	5.32
14	A'	560	530	0.08
15	A'	398	377	1.29
16	A'	178	169	4.69
17	A"	3142	2974	12.60
18	A"	1529	1447	8.18
19	A"	1103	1044	0.40
20	A"	998	944	40.71
21	A"	805	762	1.17
22	A"	475	450	5.21
23	A"	190	180	1.34
24	A"	174	165	1.05

Atom	x (Å)	y (Å)	z (Å)
H1	2.649	0.460	0.000
H2	2.659	-1.084	0.883
H3	2.659	-1.084	-0.883
C4	2.264	-0.565	0.000
H5	0.280	-1.563	0.000
C6	0.765	-0.586	0.000
H7	0.440	1.511	0.000
C8	0.000	0.515	0.000
N9	-2.603	0.411	0.000
C10	-1.439	0.449	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7788	1.7788	1.0953	3.1158	2.1555	2.4461	2.6498	5.2529	4.0877
H2	1.7788		1.7654	1.0976	2.5822	2.1480	3.5263	3.2257	5.5411	4.4628
H3	1.7788	1.7654		1.0976	2.5822	2.1480	3.5263	3.2257	5.5411	4.4628
C4	1.0953	1.0976	1.0976		2.2208	1.4990	2.7630	2.5081	4.9639	3.8384
H5	3.1158	2.5822	2.5822	2.2208		1.0908	3.0784	2.0972	3.4943	2.6461
C6	2.1555	2.1480	2.1480	1.4990	1.0908		2.1221	1.3408	3.5126	2.4343
H7	2.4461	3.5263	3.5263	2.7630	3.0784	2.1221		1.0888	3.2366	2.1582
C8	2.6498	3.2257	3.2257	2.5081	2.0972	1.3408	1.0888		2.6056	1.4400
N9	5.2529	5.5411	5.5411	4.9639	3.4943	3.5126	3.2366	2.6056		1.1656
C10	4.0877	4.4628	4.4628	3.8384	2.6461	2.4343	2.1582	1.4400	1.1656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.417	H1	C4	H3	108.417
H1	C4	C6	111.424	H2	C4	H3	107.068
H2	C4	C6	110.686	H3	C4	C6	110.686
C4	C6	H5	117.206	C4	C6	C8	123.965
H5	C6	C8	118.829	C6	C8	H7	121.372
C6	C8	C10	122.144	H7	C8	C10	116.484
C8	C10	N9	179.255

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

using model chemistry: CCD/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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All results from a given calculation for C4H5N ((E)-2-Butenenitrile)

using model chemistry: CCD/6-31G*

States and conformations

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