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	hartrees
Energy at 0K	-208.953183
Energy at 298.15K	-208.957665
Nuclear repulsion energy	142.090738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3093	0.99
2	A	3103	3068	4.90
3	A	3075	3041	0.05
4	A	2966	2933	2.92
5	A	2291	2265	13.13
6	A	1677	1659	18.91
7	A	1383	1368	14.37
8	A	1350	1335	13.88
9	A	1301	1287	11.16
10	A	1191	1178	0.41
11	A	1080	1068	0.10
12	A	957	946	13.15
13	A	927	917	13.05
14	A	653	646	2.75
15	A	384	379	0.25
16	A	150	149	4.17
17	A	3039	3005	1.18
18	A	1371	1356	11.84
19	A	998	987	0.04
20	A	933	923	0.35
21	A	720	712	35.47
22	A	525	520	4.79
23	A	284	281	3.06
24	A	172	170	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	-1.197	0.248	0.000
N2	-2.190	-0.375	0.000
C3	0.000	1.002	0.000
H4	-0.101	2.099	0.000
C5	1.213	0.415	0.000
H6	2.097	1.078	0.000
C7	1.444	-1.040	0.000
H8	0.490	-1.606	0.000
H9	2.041	-1.347	0.886
H10	2.041	-1.347	-0.886

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1719	1.4146	2.1513	2.4160	3.3964	2.9381	2.5065	3.7164	3.7164
N2	1.1719		2.5865	3.2379	3.4933	4.5256	3.6936	2.9486	4.4301	4.4301
C3	1.4146	2.5865		1.1020	1.3478	2.0979	2.5008	2.6535	3.2351	3.2351
H4	2.1513	3.2379	1.1020		2.1365	2.4234	3.4989	3.7520	4.1530	4.1530
C5	2.4160	3.4933	1.3478	2.1365		1.1044	1.4732	2.1464	2.1385	2.1385
H6	3.3964	4.5256	2.0979	2.4234	1.1044		2.2163	3.1279	2.5819	2.5819
C7	2.9381	3.6936	2.5008	3.4989	1.4732	2.2163		1.1090	1.1118	1.1118
H8	2.5065	2.9486	2.6535	3.7520	2.1464	3.1279	1.1090		1.8051	1.8051
H9	3.7164	4.4301	3.2351	4.1530	2.1385	2.5819	1.1118	1.8051		1.7726
H10	3.7164	4.4301	3.2351	4.1530	2.1385	2.5819	1.1118	1.8051	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.938	C1	C3	C5	121.978
N2	C1	C3	179.916	C3	C5	H6	117.290
C3	C5	C7	124.818	H4	C3	C5	121.084
C5	C7	H8	111.677	C5	C7	H9	110.867
C5	C7	H10	110.867	H6	C5	C7	117.892
H8	C7	H9	108.749	H8	C7	H10	108.749
H9	C7	H10	105.725

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

using model chemistry: LSDA/cc-pVDZ

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	-0.111
2	N	-0.076
3	C	-0.020
4	H	0.076
5	C	-0.091
6	H	0.052
7	C	-0.124
8	H	0.094
9	H	0.100
10	H	0.100

	x	y	z	Total
	3.853	1.062	0.000	3.996
CHELPG
AIM
ESP

	x	y	z
x	10.390	-0.114	0.000
y	-0.114	6.990	0.000
z	0.000	0.000	4.010

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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