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	hartrees
Energy at 0K	-209.545927
Energy at 298.15K	-209.550301
HF Energy	-208.817971
Nuclear repulsion energy	137.900737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3061	4.86
2	A'	3244	3047	9.11
3	A'	3224	3028	6.90
4	A'	3118	2928	13.79
5	A'	2195	2061	0.12
6	A'	1727	1622	5.70
7	A'	1537	1443	14.55
8	A'	1459	1370	2.22
9	A'	1359	1276	0.25
10	A'	1342	1260	1.04
11	A'	1165	1095	0.00
12	A'	1057	993	5.14
13	A'	932	875	6.17
14	A'	552	518	0.00
15	A'	393	369	0.98
16	A'	175	164	4.15
17	A"	3202	3007	8.05
18	A"	1518	1425	8.58
19	A"	1086	1020	1.99
20	A"	995	935	48.61
21	A"	782	734	0.65
22	A"	449	422	3.22
23	A"	190	179	1.63
24	A"	169	158	0.42

Atom	x (Å)	y (Å)	z (Å)
H1	2.636	0.462	0.000
H2	2.653	-1.074	0.877
H3	2.653	-1.074	-0.877
C4	2.261	-0.559	0.000
H5	0.286	-1.560	0.000
C6	0.769	-0.589	0.000
H7	0.441	1.504	0.000
C8	0.000	0.515	0.000
N9	-2.611	0.409	0.000
C10	-1.429	0.447	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7687	1.7687	1.0879	3.0999	2.1419	2.4296	2.6362	5.2473	4.0643
H2	1.7687		1.7544	1.0898	2.5706	2.1337	3.5082	3.2141	5.5390	4.4432
H3	1.7687	1.7544		1.0898	2.5706	2.1337	3.5082	3.2141	5.5390	4.4432
C4	1.0879	1.0898	1.0898		2.2140	1.4920	2.7514	2.5031	4.9676	3.8244
H5	3.0999	2.5706	2.5706	2.2140		1.0849	3.0682	2.0945	3.5032	2.6402
C6	2.1419	2.1337	2.1337	1.4920	1.0849		2.1185	1.3452	3.5248	2.4299
H7	2.4296	3.5082	3.5082	2.7514	3.0682	2.1185		1.0831	3.2428	2.1474
C8	2.6362	3.2141	3.2141	2.5031	2.0945	1.3452	1.0831		2.6135	1.4301
N9	5.2473	5.5390	5.5390	4.9676	3.5032	3.5248	3.2428	2.6135		1.1834
C10	4.0643	4.4432	4.4432	3.8244	2.6402	2.4299	2.1474	1.4301	1.1834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.617	H1	C4	H3	108.617
H1	C4	C6	111.279	H2	C4	H3	107.203
H2	C4	C6	110.503	H3	C4	C6	110.503
C4	C6	H5	117.577	C4	C6	C8	123.749
H5	C6	C8	118.674	C6	C8	H7	121.101
C6	C8	C10	122.185	H7	C8	C10	116.714
C8	C10	N9	179.174

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

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

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/6-31+G**

States and conformations

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