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	hartrees
Energy at 0K	-208.147390
Energy at 298.15K	-208.151889
HF Energy	-207.640319
Nuclear repulsion energy	136.946075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3052	6.02
2	A'	3133	3036	7.41
3	A'	3094	2998	11.08
4	A'	3025	2931	12.23
5	A'	2280	2210	1.05
6	A'	1691	1639	3.01
7	A'	1568	1520	10.84
8	A'	1480	1435	4.46
9	A'	1375	1332	0.08
10	A'	1368	1326	0.13
11	A'	1146	1111	1.66
12	A'	1000	969	3.14
13	A'	921	893	4.69
14	A'	577	559	0.02
15	A'	410	397	0.95
16	A'	192	186	3.03
17	A"	3080	2985	13.93
18	A"	1560	1512	7.98
19	A"	1119	1085	0.20
20	A"	994	963	48.45
21	A"	827	802	0.58
22	A"	523	507	2.49
23	A"	180	175	0.98
24	A"	175	169	0.37

Atom	x (Å)	y (Å)	z (Å)
H1	2.657	0.448	0.000
H2	2.673	-1.101	0.890
H3	2.673	-1.101	-0.890
C4	2.282	-0.585	0.000
H5	0.282	-1.589	0.000
C6	0.760	-0.606	0.000
H7	0.457	1.498	0.000
C8	0.000	0.507	0.000
N9	-2.619	0.445	0.000
C10	-1.444	0.473	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7866	1.7866	1.0991	3.1288	2.1703	2.4374	2.6575	5.2756	4.1009
H2	1.7866		1.7796	1.1001	2.5974	2.1671	3.5294	3.2438	5.5844	4.4965
H3	1.7866	1.7796		1.1001	2.5974	2.1671	3.5294	3.2438	5.5844	4.4965
C4	1.0991	1.1001	1.1001		2.2381	1.5227	2.7698	2.5303	5.0084	3.8738
H5	3.1288	2.5974	2.5974	2.2381		1.0927	3.0918	2.1150	3.5431	2.6890
C6	2.1703	2.1671	2.1671	1.5227	1.0927		2.1259	1.3480	3.5386	2.4540
H7	2.4374	3.5294	3.5294	2.7698	3.0918	2.1259		1.0911	3.2509	2.1598
C8	2.6575	3.2438	3.2438	2.5303	2.1150	1.3480	1.0911		2.6195	1.4445
N9	5.2756	5.5844	5.5844	5.0084	3.5431	3.5386	3.2509	2.6195		1.1751
C10	4.1009	4.4965	4.4965	3.8738	2.6890	2.4540	2.1598	1.4445	1.1751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.652	H1	C4	H3	108.652
H1	C4	C6	110.707	H2	C4	H3	107.966
H2	C4	C6	110.395	H3	C4	C6	110.395
C4	C6	H5	116.727	C4	C6	C8	123.521
H5	C6	C8	119.752	C6	C8	H7	120.925
C6	C8	C10	122.957	H7	C8	C10	116.118
C8	C10	N9	179.987

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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