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	hartrees
Energy at 0K	-209.787098
Energy at 298.15K	-209.791580
HF Energy	-208.878783
Nuclear repulsion energy	138.908793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3073	3.18
2	A'	3223	3060	4.35
3	A'	3176	3016	7.71
4	A'	3088	2932	9.19
5	A'	2210	2099	0.11
6	A'	1722	1635	7.83
7	A'	1512	1435	14.74
8	A'	1424	1352	2.42
9	A'	1340	1272	0.24
10	A'	1319	1252	1.03
11	A'	1152	1094	0.03
12	A'	1055	1001	5.52
13	A'	917	871	7.05
14	A'	551	523	0.03
15	A'	391	371	1.27
16	A'	173	164	4.19
17	A"	3151	2991	5.79
18	A"	1503	1427	8.13
19	A"	1088	1033	2.12
20	A"	1022	970	40.00
21	A"	838	795	0.41
22	A"	492	467	3.47
23	A"	210	200	1.50
24	A"	178	169	0.66

Atom	x (Å)	y (Å)	z (Å)
H1	2.627	0.450	0.000
H2	2.629	-1.083	0.875
H3	2.629	-1.083	-0.875
C4	2.245	-0.565	0.000
H5	0.280	-1.550	0.000
C6	0.760	-0.584	0.000
H7	0.434	1.495	0.000
C8	0.000	0.510	0.000
N9	-2.585	0.418	0.000
C10	-1.422	0.447	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7646	1.7646	1.0843	3.0830	2.1338	2.4286	2.6272	5.2116	4.0486
H2	1.7646		1.7493	1.0864	2.5495	2.1226	3.4963	3.1955	5.4956	4.4174
H3	1.7646	1.7493		1.0864	2.5495	2.1226	3.4963	3.1955	5.4956	4.4174
C4	1.0843	1.0864	1.0864		2.1978	1.4849	2.7425	2.4889	4.9289	3.8039
H5	3.0830	2.5495	2.5495	2.1978		1.0783	3.0483	2.0785	3.4759	2.6235
C6	2.1338	2.1226	2.1226	1.4849	1.0783		2.1044	1.3322	3.4921	2.4134
H7	2.4286	3.4963	3.4963	2.7425	3.0483	2.1044		1.0763	3.2052	2.1316
C8	2.6272	3.1955	3.1955	2.4889	2.0785	1.3322	1.0763		2.5866	1.4235
N9	5.2116	5.4956	5.4956	4.9289	3.4759	3.4921	3.2052	2.5866		1.1633
C10	4.0486	4.4174	4.4174	3.8039	2.6235	2.4134	2.1316	1.4235	1.1633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.760	H1	C4	H3	108.760
H1	C4	C6	111.353	H2	C4	H3	107.233
H2	C4	C6	110.311	H3	C4	C6	110.311
C4	C6	H5	117.182	C4	C6	C8	124.044
H5	C6	C8	118.774	C6	C8	H7	121.426
C6	C8	C10	122.245	H7	C8	C10	116.329
C8	C10	N9	178.851

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H5N ((E)-2-Butenenitrile)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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