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	hartrees
Energy at 0K	-209.715521
Energy at 298.15K	-209.719928
HF Energy	-208.884831
Nuclear repulsion energy	138.376431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3065	3.60
2	A'	3204	3049	4.62
3	A'	3176	3022	6.77
4	A'	3075	2926	9.36
5	A'	2191	2085	0.04
6	A'	1703	1620	7.11
7	A'	1501	1428	14.59
8	A'	1419	1351	2.06
9	A'	1336	1271	0.28
10	A'	1314	1250	1.25
11	A'	1145	1089	0.03
12	A'	1045	994	5.58
13	A'	914	870	6.89
14	A'	550	523	0.04
15	A'	390	371	1.26
16	A'	172	164	4.32
17	A"	3149	2996	5.59
18	A"	1492	1420	8.11
19	A"	1071	1019	1.51
20	A"	998	950	40.40
21	A"	801	762	0.52
22	A"	474	451	3.65
23	A"	201	192	1.43
24	A"	173	164	0.69

Atom	x (Å)	y (Å)	z (Å)
H1	2.633	0.458	0.000
H2	2.644	-1.078	0.876
H3	2.644	-1.078	-0.876
C4	2.253	-0.561	0.000
H5	0.277	-1.556	0.000
C6	0.764	-0.588	0.000
H7	0.443	1.499	0.000
C8	0.000	0.512	0.000
N9	-2.598	0.413	0.000
C10	-1.426	0.447	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7690	1.7690	1.0878	3.1000	2.1421	2.4251	2.6337	5.2318	4.0588
H2	1.7690		1.7523	1.0899	2.5687	2.1311	3.5009	3.2074	5.5202	4.4333
H3	1.7690	1.7523		1.0899	2.5687	2.1311	3.5009	3.2074	5.5202	4.4333
C4	1.0878	1.0899	1.0899		2.2128	1.4895	2.7427	2.4958	4.9485	3.8145
H5	3.1000	2.5687	2.5687	2.2128		1.0836	3.0597	2.0866	3.4846	2.6286
C6	2.1421	2.1311	2.1311	1.4895	1.0836		2.1118	1.3395	3.5082	2.4219
H7	2.4251	3.5009	3.5009	2.7427	3.0597	2.1118		1.0817	3.2295	2.1443
C8	2.6337	3.2074	3.2074	2.4958	2.0866	1.3395	1.0817		2.6004	1.4271
N9	5.2318	5.5202	5.5202	4.9485	3.4846	3.5082	3.2295	2.6004		1.1734
C10	4.0588	4.4333	4.4333	3.8145	2.6286	2.4219	2.1443	1.4271	1.1734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.648	H1	C4	H3	108.648
H1	C4	C6	111.479	H2	C4	H3	107.006
H2	C4	C6	110.464	H3	C4	C6	110.464
C4	C6	H5	117.761	C4	C6	C8	123.734
H5	C6	C8	118.505	C6	C8	H7	121.065
C6	C8	C10	122.155	H7	C8	C10	116.780
C8	C10	N9	179.058

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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