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	hartrees
Energy at 0K	-210.128428
Energy at 298.15K	-210.132779
Nuclear repulsion energy	137.558624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3062	16.61
2	A'	3063	3051	0.74
3	A'	3028	3016	13.72
4	A'	2945	2933	14.37
5	A'	2230	2221	14.67
6	A'	1632	1626	19.65
7	A'	1450	1444	18.43
8	A'	1375	1369	2.41
9	A'	1299	1293	0.55
10	A'	1281	1276	1.18
11	A'	1099	1094	0.10
12	A'	1011	1007	7.86
13	A'	887	883	7.87
14	A'	547	545	0.00
15	A'	387	385	1.42
16	A'	173	172	3.45
17	A"	2982	2971	14.31
18	A"	1440	1435	9.01
19	A"	1035	1031	0.28
20	A"	957	953	40.70
21	A"	784	781	0.92
22	A"	485	483	4.04
23	A"	193	192	1.70
24	A"	168	167	0.50

Atom	x (Å)	y (Å)	z (Å)
H1	2.681	0.381	0.000
H2	2.639	-1.171	0.882
H3	2.639	-1.171	-0.882
C4	2.257	-0.632	0.000
H5	0.250	-1.585	0.000
C6	0.755	-0.614	0.000
H7	0.469	1.493	0.000
C8	0.000	0.505	0.000
N9	-2.597	0.506	0.000
C10	-1.428	0.493	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7855	1.7855	1.0980	3.1266	2.1684	2.4762	2.6838	5.2789	4.1105
H2	1.7855		1.7642	1.1022	2.5804	2.1537	3.5475	3.2482	5.5675	4.4816
H3	1.7855	1.7642		1.1022	2.5804	2.1537	3.5475	3.2482	5.5675	4.4816
C4	1.0980	1.1022	1.1022		2.2218	1.5021	2.7770	2.5268	4.9845	3.8523
H5	3.1266	2.5804	2.5804	2.2218		1.0938	3.0857	2.1048	3.5311	2.6701
C6	2.1684	2.1537	2.1537	1.5021	1.0938		2.1270	1.3502	3.5333	2.4473
H7	2.4762	3.5475	3.5475	2.7770	3.0857	2.1270		1.0934	3.2203	2.1443
C8	2.6838	3.2482	3.2482	2.5268	2.1048	1.3502	1.0934		2.5965	1.4281
N9	5.2789	5.5675	5.5675	4.9845	3.5311	3.5333	3.2203	2.5965		1.1686
C10	4.1105	4.4816	4.4816	3.8523	2.6701	2.4473	2.1443	1.4281	1.1686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.483	H1	C4	H3	108.483
H1	C4	C6	112.082	H2	C4	H3	106.317
H2	C4	C6	110.636	H3	C4	C6	110.636
C4	C6	H5	116.842	C4	C6	C8	124.630
H5	C6	C8	118.528	C6	C8	H7	120.651
C6	C8	C10	123.470	H7	C8	C10	115.878
C8	C10	N9	178.866

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

using model chemistry: BLYP/6-311G**

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	0.112
2	H	0.128
3	H	0.128
4	C	-0.272
5	H	0.119
6	C	-0.086
7	H	0.127
8	C	-0.075
9	N	-0.196
10	C	0.015

	x	y	z	Total
	4.506	-0.704	0.000	4.561
CHELPG
AIM
ESP

	x	y	z
x	11.750	-1.932	0.000
y	-1.932	6.802	0.000
z	0.000	0.000	4.310

<r²>	153.643
(<r²>)^1/2	12.395

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

using model chemistry: BLYP/6-311G**

States and conformations

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