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	hartrees
Energy at 0K	-209.194900
Energy at 298.15K	-209.199213
HF Energy	-208.726465
Nuclear repulsion energy	134.993510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3069	12.58
2	A'	3167	3050	16.83
3	A'	3127	3011	19.25
4	A'	3018	2907	23.60
5	A'	2046	1971	3.46
6	A'	1664	1602	2.64
7	A'	1536	1479	14.81
8	A'	1467	1413	6.61
9	A'	1349	1299	0.34
10	A'	1341	1291	0.09
11	A'	1147	1105	0.29
12	A'	1017	979	7.04
13	A'	911	877	6.49
14	A'	538	518	0.25
15	A'	385	371	0.62
16	A'	173	166	3.18
17	A"	3109	2995	23.73
18	A"	1516	1460	10.97
19	A"	1099	1058	0.14
20	A"	988	951	59.29
21	A"	794	764	0.04
22	A"	447	431	1.87
23	A"	182	176	1.46
24	A"	170	163	0.26

Atom	x (Å)	y (Å)	z (Å)
H1	2.689	0.464	0.000
H2	2.713	-1.092	0.891
H3	2.713	-1.092	-0.891
C4	2.313	-0.575	0.000
H5	0.304	-1.593	0.000
C6	0.787	-0.607	0.000
H7	0.450	1.514	0.000
C8	0.000	0.516	0.000
N9	-2.674	0.432	0.000
C10	-1.459	0.462	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7926	1.7926	1.1039	3.1492	2.1825	2.4732	2.6894	5.3632	4.1479
H2	1.7926		1.7824	1.1053	2.6177	2.1769	3.5649	3.2775	5.6694	4.5405
H3	1.7926	1.7824		1.1053	2.6177	2.1769	3.5649	3.2775	5.6694	4.5405
C4	1.1039	1.1053	1.1053		2.2528	1.5264	2.7992	2.5576	5.0881	3.9120
H5	3.1492	2.6177	2.6177	2.2528		1.0977	3.1108	2.1308	3.6011	2.7071
C6	2.1825	2.1769	2.1769	1.5264	1.0977		2.1485	1.3719	3.6141	2.4876
H7	2.4732	3.5649	3.5649	2.7992	3.1108	2.1485		1.0951	3.3065	2.1802
C8	2.6894	3.2775	3.2775	2.5576	2.1308	1.3719	1.0951		2.6755	1.4600
N9	5.3632	5.6694	5.6694	5.0881	3.6011	3.6141	3.3065	2.6755		1.2156
C10	4.1479	4.5405	4.5405	3.9120	2.7071	2.4876	2.1802	1.4600	1.2156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.464	H1	C4	H3	108.464
H1	C4	C6	111.125	H2	C4	H3	107.473
H2	C4	C6	110.601	H3	C4	C6	110.601
C4	C6	H5	117.366	C4	C6	C8	123.784
H5	C6	C8	118.850	C6	C8	H7	120.714
C6	C8	C10	122.876	H7	C8	C10	116.410
C8	C10	N9	179.257

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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