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	hartrees
Energy at 0K	-209.534202
Energy at 298.15K	-209.538628
HF Energy	-208.812692
Nuclear repulsion energy	138.030585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3055	4.82
2	A'	3255	3042	8.70
3	A'	3234	3022	7.61
4	A'	3127	2922	11.95
5	A'	2212	2067	0.18
6	A'	1740	1625	5.00
7	A'	1549	1447	11.08
8	A'	1468	1371	1.37
9	A'	1362	1273	0.15
10	A'	1345	1257	0.77
11	A'	1169	1092	0.06
12	A'	1062	992	4.22
13	A'	936	875	5.91
14	A'	556	520	0.05
15	A'	396	370	1.22
16	A'	176	164	4.37
17	A"	3211	3000	10.29
18	A"	1536	1435	6.90
19	A"	1096	1024	0.56
20	A"	1008	942	36.61
21	A"	794	742	0.85
22	A"	476	444	4.73
23	A"	197	184	1.54
24	A"	174	162	0.84

Atom	x (Å)	y (Å)	z (Å)
H1	2.634	0.465	0.000
H2	2.654	-1.069	0.876
H3	2.654	-1.069	-0.876
C4	2.259	-0.556	0.000
H5	0.286	-1.557	0.000
C6	0.768	-0.586	0.000
H7	0.441	1.503	0.000
C8	0.000	0.515	0.000
N9	-2.609	0.402	0.000
C10	-1.428	0.446	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7666	1.7666	1.0874	3.0982	2.1413	2.4264	2.6341	5.2432	4.0617
H2	1.7666		1.7529	1.0894	2.5714	2.1346	3.5045	3.2123	5.5345	4.4412
H3	1.7666	1.7529		1.0894	2.5714	2.1346	3.5045	3.2123	5.5345	4.4412
C4	1.0874	1.0894	1.0894		2.2125	1.4915	2.7473	2.5003	4.9619	3.8211
H5	3.0982	2.5714	2.5714	2.2125		1.0837	3.0640	2.0915	3.4959	2.6365
C6	2.1413	2.1346	2.1346	1.4915	1.0837		2.1150	1.3426	3.5190	2.4268
H7	2.4264	3.5045	3.5045	2.7473	3.0640	2.1150		1.0820	3.2425	2.1469
C8	2.6341	3.2123	3.2123	2.5003	2.0915	1.3426	1.0820		2.6116	1.4297
N9	5.2432	5.5345	5.5345	4.9619	3.4959	3.5190	3.2425	2.6116		1.1820
C10	4.0617	4.4412	4.4412	3.8211	2.6365	2.4268	2.1469	1.4297	1.1820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.504	H1	C4	H3	108.504
H1	C4	C6	111.299	H2	C4	H3	107.132
H2	C4	C6	110.636	H3	C4	C6	110.636
C4	C6	H5	117.570	C4	C6	C8	123.733
H5	C6	C8	118.697	C6	C8	H7	121.073
C6	C8	C10	122.143	H7	C8	C10	116.784
C8	C10	N9	179.385

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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