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	hartrees
Energy at 0K	-209.711312
Energy at 298.15K	-209.715732
HF Energy	-208.877850
Nuclear repulsion energy	138.363949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3057	3.56
2	A'	3203	3042	4.92
3	A'	3174	3013	7.07
4	A'	3072	2917	9.60
5	A'	2188	2078	0.01
6	A'	1704	1618	7.23
7	A'	1502	1426	14.16
8	A'	1418	1346	2.06
9	A'	1333	1266	0.18
10	A'	1310	1244	1.12
11	A'	1145	1087	0.03
12	A'	1044	992	5.40
13	A'	914	868	6.88
14	A'	549	521	0.03
15	A'	389	370	1.26
16	A'	172	163	4.15
17	A"	3147	2988	6.25
18	A"	1493	1417	7.88
19	A"	1073	1018	1.25
20	A"	1000	949	40.65
21	A"	803	762	0.50
22	A"	473	449	3.52
23	A"	202	192	1.36
24	A"	173	164	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	2.638	0.454	0.000
H2	2.641	-1.083	0.877
H3	2.641	-1.083	-0.877
C4	2.255	-0.564	0.000
H5	0.281	-1.555	0.000
C6	0.763	-0.585	0.000
H7	0.433	1.505	0.000
C8	0.000	0.514	0.000
N9	-2.595	0.412	0.000
C10	-1.429	0.447	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7694	1.7694	1.0876	3.0975	2.1434	2.4428	2.6389	5.2335	4.0676
H2	1.7694		1.7538	1.0897	2.5616	2.1312	3.5130	3.2084	5.5153	4.4356
H3	1.7694	1.7538		1.0897	2.5616	2.1312	3.5130	3.2084	5.5153	4.4356
C4	1.0876	1.0897	1.0897		2.2089	1.4916	2.7567	2.4993	4.9471	3.8202
H5	3.0975	2.5616	2.5616	2.2089		1.0838	3.0643	2.0884	3.4844	2.6330
C6	2.1434	2.1312	2.1312	1.4916	1.0838		2.1160	1.3381	3.5032	2.4232
H7	2.4428	3.5130	3.5130	2.7567	3.0643	2.1160		1.0816	3.2196	2.1424
C8	2.6389	3.2084	3.2084	2.4993	2.0884	1.3381	1.0816		2.5971	1.4309
N9	5.2335	5.5153	5.5153	4.9471	3.4844	3.5032	3.2196	2.5971		1.1662
C10	4.0676	4.4356	4.4356	3.8202	2.6330	2.4232	2.1424	1.4309	1.1662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.712	H1	C4	H3	108.712
H1	C4	C6	111.449	H2	C4	H3	107.171
H2	C4	C6	110.338	H3	C4	C6	110.338
C4	C6	H5	117.243	C4	C6	C8	123.978
H5	C6	C8	118.779	C6	C8	H7	121.603
C6	C8	C10	122.080	H7	C8	C10	116.317
C8	C10	N9	179.003

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

using model chemistry: MP2/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/cc-pVTZ

States and conformations

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