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	hartrees
Energy at 0K	-208.880239
Energy at 298.15K	-208.884968
Nuclear repulsion energy	139.687682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3030	4.09
2	A'	3308	3006	5.81
3	A'	3243	2947	17.62
4	A'	3161	2872	18.15
5	A'	2572	2337	59.01
6	A'	1845	1676	29.25
7	A'	1602	1456	16.55
8	A'	1540	1399	1.29
9	A'	1438	1307	3.83
10	A'	1421	1291	1.35
11	A'	1217	1106	0.12
12	A'	1080	981	5.69
13	A'	972	883	4.08
14	A'	609	553	0.48
15	A'	427	388	2.29
16	A'	196	178	5.87
17	A"	3210	2916	16.24
18	A"	1595	1450	7.85
19	A"	1185	1077	4.13
20	A"	1085	986	43.86
21	A"	897	815	4.31
22	A"	549	499	5.86
23	A"	214	195	1.21
24	A"	192	174	1.26

Atom	x (Å)	y (Å)	z (Å)
H1	2.643	0.440	0.000
H2	2.623	-1.088	0.873
H3	2.623	-1.088	-0.873
C4	2.246	-0.566	0.000
H5	0.271	-1.534	0.000
C6	0.752	-0.571	0.000
H7	0.422	1.500	0.000
C8	0.000	0.513	0.000
N9	-2.564	0.407	0.000
C10	-1.437	0.444	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7596	1.7596	1.0813	3.0862	2.1449	2.4613	2.6442	5.2074	4.0797
H2	1.7596		1.7457	1.0844	2.5481	2.1283	3.5073	3.1943	5.4682	4.4257
H3	1.7596	1.7457		1.0844	2.5481	2.1283	3.5073	3.1943	5.4682	4.4257
C4	1.0813	1.0844	1.0844		2.1999	1.4946	2.7560	2.4919	4.9078	3.8188
H5	3.0862	2.5481	2.5481	2.1999		1.0760	3.0373	2.0647	3.4358	2.6129
C6	2.1449	2.1283	2.1283	1.4946	1.0760		2.0971	1.3194	3.4571	2.4123
H7	2.4613	3.5073	3.5073	2.7560	3.0373	2.0971		1.0730	3.1793	2.1372
C8	2.6442	3.1943	3.1943	2.4919	2.0647	1.3194	1.0730		2.5663	1.4382
N9	5.2074	5.4682	5.4682	4.9078	3.4358	3.4571	3.1793	2.5663		1.1281
C10	4.0797	4.4257	4.4257	3.8188	2.6129	2.4123	2.1372	1.4382	1.1281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.677	H1	C4	H3	108.677
H1	C4	C6	111.744	H2	C4	H3	107.198
H2	C4	C6	110.208	H3	C4	C6	110.208
C4	C6	H5	116.754	C4	C6	C8	124.517
H5	C6	C8	118.728	C6	C8	H7	122.130
C6	C8	C10	121.980	H7	C8	C10	115.890
C8	C10	N9	179.118

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.122
2	H	0.144
3	H	0.144
4	C	-0.350
5	H	0.128
6	C	-0.142
7	H	0.126
8	C	0.120
9	N	-1.142
10	C	0.849

	x	y	z	Total
	5.026	-0.640	0.000	5.066
CHELPG
AIM
ESP

	x	y	z
x	10.914	-1.610	0.000
y	-1.610	7.013	0.000
z	0.000	0.000	5.421

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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