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	hartrees
Energy at 0K	-210.053892
Energy at 298.15K	-210.058528
HF Energy	-210.053892
Nuclear repulsion energy	142.025158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3068	3.40
2	A	3215	3044	6.63
3	A	3180	3012	1.92
4	A	3086	2923	6.15
5	A	2418	2290	16.82
6	A	1745	1652	15.45
7	A	1516	1436	14.42
8	A	1457	1380	5.96
9	A	1413	1338	2.13
10	A	1267	1200	0.31
11	A	1140	1080	0.41
12	A	982	930	13.12
13	A	928	879	1.60
14	A	673	637	1.94
15	A	412	390	0.10
16	A	166	157	4.63
17	A	3150	2983	7.64
18	A	1513	1432	9.39
19	A	1091	1033	0.11
20	A	1006	953	0.74
21	A	770	729	40.93
22	A	541	513	1.74
23	A	293	278	3.21
24	A	182	172	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.177	0.293	0.000
N2	-2.175	-0.292	0.000
C3	0.000	0.982	0.000
H4	-0.036	2.038	0.000
C5	1.208	0.377	0.000
H6	2.064	0.998	0.000
C7	1.424	-1.085	0.000
H8	0.481	-1.633	0.000
H9	1.992	-1.381	0.885
H10	1.992	-1.381	-0.885

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1578	1.3633	2.0846	2.3867	3.3166	2.9434	2.5410	3.6908	3.6908
N2	1.1578		2.5210	3.1637	3.4496	4.4317	3.6858	2.9753	4.3967	4.3967
C3	1.3633	2.5210		1.0568	1.3510	2.0641	2.5095	2.6581	3.2138	3.2138
H4	2.0846	3.1637	1.0568		2.0746	2.3427	3.4468	3.7066	4.0714	4.0714
C5	2.3867	3.4496	1.3510	2.0746		1.0572	1.4780	2.1377	2.1182	2.1182
H6	3.3166	4.4317	2.0641	2.3427	1.0572		2.1792	3.0707	2.5393	2.5393
C7	2.9434	3.6858	2.5095	3.4468	1.4780	2.1792		1.0909	1.0920	1.0920
H8	2.5410	2.9753	2.6581	3.7066	2.1377	3.0707	1.0909		1.7688	1.7688
H9	3.6908	4.3967	3.2138	4.0714	2.1182	2.5393	1.0920	1.7688		1.7697
H10	3.6908	4.3967	3.2138	4.0714	2.1182	2.5393	1.0920	1.7688	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.399	C1	C3	C5	123.113
N2	C1	C3	179.939	C3	C5	H6	117.463
C3	C5	C7	124.955	H4	C3	C5	118.488
C5	C7	H8	111.759	C5	C7	H9	110.113
C5	C7	H10	110.113	H6	C5	C7	117.582
H8	C7	H9	108.252	H8	C7	H10	108.252
H9	C7	H10	108.256

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

using model chemistry: M06-2X/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	C	0.287
2	N	-0.466
3	C	-0.170
4	H	0.214
5	C	-0.093
6	H	0.182
7	C	-0.539
8	H	0.203
9	H	0.191
10	H	0.191

	x	y	z	Total
	3.901	1.264	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	9.632	0.020	0.000
y	0.020	6.234	0.000
z	0.000	0.000	3.632

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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