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	hartrees
Energy at 0K	-208.889382
Energy at 298.15K	-208.893788
Nuclear repulsion energy	138.106736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3052	12.20
2	A'	3106	3043	1.07
3	A'	3084	3021	5.18
4	A'	2975	2915	6.90
5	A'	2259	2214	25.70
6	A'	1702	1667	25.76
7	A'	1463	1433	25.94
8	A'	1399	1371	18.69
9	A'	1312	1285	1.09
10	A'	1295	1269	0.03
11	A'	1150	1127	0.35
12	A'	1072	1050	9.49
13	A'	915	897	13.44
14	A'	558	546	0.12
15	A'	391	383	1.20
16	A'	171	168	2.97
17	A"	3044	2982	5.20
18	A"	1451	1422	17.92
19	A"	1057	1036	1.61
20	A"	967	947	53.20
21	A"	820	804	0.20
22	A"	490	480	4.01
23	A"	203	199	2.80
24	A"	170	166	0.29

Atom	x (Å)	y (Å)	z (Å)
H1	2.642	0.411	0.000
H2	2.635	-1.145	0.884
H3	2.635	-1.145	-0.884
C4	2.234	-0.613	0.000
H5	0.253	-1.594	0.000
C6	0.756	-0.617	0.000
H7	0.485	1.485	0.000
C8	0.000	0.499	0.000
N9	-2.590	0.493	0.000
C10	-1.409	0.487	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7899	1.7899	1.1030	3.1195	2.1480	2.4098	2.6438	5.2335	4.0523
H2	1.7899		1.7675	1.1068	2.5803	2.1425	3.5103	3.2293	5.5473	4.4498
H3	1.7899	1.7675		1.1068	2.5803	2.1425	3.5103	3.2293	5.5473	4.4498
C4	1.1030	1.1068	1.1068		2.2105	1.4776	2.7315	2.4954	4.9496	3.8055
H5	3.1195	2.5803	2.5803	2.2105		1.0994	3.0876	2.1082	3.5271	2.6631
C6	2.1480	2.1425	2.1425	1.4776	1.0994		2.1190	1.3478	3.5260	2.4304
H7	2.4098	3.5103	3.5103	2.7315	3.0876	2.1190		1.0986	3.2313	2.1410
C8	2.6438	3.2293	3.2293	2.4954	2.1082	1.3478	1.0986		2.5905	1.4093
N9	5.2335	5.5473	5.5473	4.9496	3.5271	3.5260	3.2313	2.5905		1.1813
C10	4.0523	4.4498	4.4498	3.8055	2.6631	2.4304	2.1410	1.4093	1.1813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.187	H1	C4	H3	108.187
H1	C4	C6	111.867	H2	C4	H3	105.971
H2	C4	C6	111.192	H3	C4	C6	111.192
C4	C6	H5	117.384	C4	C6	C8	124.001
H5	C6	C8	118.615	C6	C8	H7	119.681
C6	C8	C10	123.632	H7	C8	C10	116.688
C8	C10	N9	179.189

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

using model chemistry: LSDA/6-31G

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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Number	Element	Mulliken
1	H	0.187
2	H	0.202
3	H	0.202
4	C	-0.578
5	H	0.184
6	C	-0.055
7	H	0.201
8	C	-0.113
9	N	-0.232
10	C	0.001

	x	y	z	Total
	4.707	-0.755	0.000	4.767
CHELPG
AIM
ESP

	x	y	z
x	11.218	-1.877	0.000
y	-1.877	6.224	0.000
z	0.000	0.000	3.529

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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