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	hartrees
Energy at 0K	-35.354808
Energy at 298.15K	-35.359315
Nuclear repulsion energy	72.855617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3096	13.68
2	A	3195	3059	24.56
3	A	3177	3042	2.36
4	A	3063	2933	15.27
5	A	2266	2169	25.06
6	A	1708	1635	13.40
7	A	1491	1427	24.24
8	A	1437	1376	16.50
9	A	1398	1339	2.34
10	A	1256	1203	1.38
11	A	1131	1083	0.41
12	A	982	940	18.64
13	A	918	879	2.06
14	A	658	630	1.23
15	A	388	371	0.31
16	A	157	151	3.44
17	A	3140	3006	27.32
18	A	1490	1427	19.15
19	A	1079	1033	0.00
20	A	1010	967	1.97
21	A	782	748	61.60
22	A	525	503	7.03
23	A	281	269	1.84
24	A	141	135	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-1.234	0.249	0.000
N2	-2.252	-0.369	0.000
C3	0.000	1.019	0.000
H4	-0.105	2.105	0.000
C5	1.237	0.424	0.000
H6	2.111	1.085	0.000
C7	1.498	-1.067	0.000
H8	0.565	-1.648	0.000
H9	2.091	-1.353	0.886
H10	2.091	-1.353	-0.886

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1918	1.4537	2.1713	2.4770	3.4474	3.0325	2.6145	3.7958	3.7958
N2	1.1918		2.6455	3.2756	3.5785	4.5992	3.8149	3.0942	4.5408	4.5408
C3	1.4537	2.6455		1.0911	1.3728	2.1121	2.5680	2.7255	3.2840	3.2840
H4	2.1713	3.2756	1.0911		2.1510	2.4397	3.5539	3.8117	4.1913	4.1913
C5	2.4770	3.5785	1.3728	2.1510		1.0955	1.5137	2.1778	2.1618	2.1618
H6	3.4474	4.5992	2.1121	2.4397	1.0955		2.2373	3.1392	2.5942	2.5942
C7	3.0325	3.8149	2.5680	3.5539	1.5137	2.2373		1.0987	1.1039	1.1039
H8	2.6145	3.0942	2.7255	3.8117	2.1778	3.1392	1.0987		1.7887	1.7887
H9	3.7958	4.5408	3.2840	4.1913	2.1618	2.5942	1.1039	1.7887		1.7720
H10	3.7958	4.5408	3.2840	4.1913	2.1618	2.5942	1.1039	1.7887	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.409	C1	C3	C5	122.392
N2	C1	C3	179.331	C3	C5	H6	117.239
C3	C5	C7	125.595	H4	C3	C5	121.200
C5	C7	H8	111.973	C5	C7	H9	110.374
C5	C7	H10	110.374	H6	C5	C7	117.166
H8	C7	H9	108.596	H8	C7	H10	108.596
H9	C7	H10	106.762

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

using model chemistry: B1B95/CEP-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	-0.694
2	N	0.407
3	C	-0.122
4	H	0.289
5	C	-0.256
6	H	0.238
7	C	-0.360
8	H	0.193
9	H	0.152
10	H	0.152

	x	y	z	Total
	4.283	1.263	0.000	4.466
CHELPG
AIM
ESP

	x	y	z
x	10.130	-0.025	0.000
y	-0.025	6.221	0.000
z	0.000	0.000	3.735

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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