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	hartrees
Energy at 0K	-208.890440
Energy at 298.15K	-208.894970
Nuclear repulsion energy	141.795679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3080	3.41
2	A	3117	3054	7.08
3	A	3084	3021	1.11
4	A	2976	2916	4.59
5	A	2255	2209	17.75
6	A	1686	1652	16.27
7	A	1461	1431	25.03
8	A	1408	1379	19.10
9	A	1387	1359	10.55
10	A	1247	1222	1.22
11	A	1125	1102	0.39
12	A	986	966	21.75
13	A	935	916	3.80
14	A	672	658	2.03
15	A	389	381	0.30
16	A	152	149	4.15
17	A	3048	2986	4.83
18	A	1456	1426	17.56
19	A	1055	1033	0.57
20	A	972	952	0.73
21	A	756	741	47.25
22	A	532	521	6.80
23	A	279	274	2.92
24	A	163	160	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	-1.200	0.255	0.000
N2	-2.204	-0.367	0.000
C3	0.000	0.997	0.000
H4	-0.095	2.089	0.000
C5	1.217	0.414	0.000
H6	2.097	1.070	0.000
C7	1.455	-1.045	0.000
H8	0.508	-1.611	0.000
H9	2.045	-1.352	0.884
H10	2.045	-1.352	-0.884

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1816	1.4109	2.1412	2.4218	3.3962	2.9555	2.5295	3.7270	3.7270
N2	1.1816		2.5925	3.2376	3.5091	4.5353	3.7213	2.9839	4.4504	4.4504
C3	1.4109	2.5925		1.0958	1.3495	2.0984	2.5071	2.6577	3.2377	3.2377
H4	2.1412	3.2376	1.0958		2.1277	2.4171	3.4958	3.7492	4.1474	4.1474
C5	2.4218	3.5091	1.3495	2.1277		1.0982	1.4776	2.1457	2.1414	2.1414
H6	3.3962	4.5353	2.0984	2.4171	1.0982		2.2103	3.1173	2.5793	2.5793
C7	2.9555	3.7213	2.5071	3.4958	1.4776	2.2103		1.1037	1.1066	1.1066
H8	2.5295	2.9839	2.6577	3.7492	2.1457	3.1173	1.1037		1.7920	1.7920
H9	3.7270	4.4504	3.2377	4.1474	2.1414	2.5793	1.1066	1.7920		1.7684
H10	3.7270	4.4504	3.2377	4.1474	2.1414	2.5793	1.1066	1.7920	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.783	C1	C3	C5	122.625
N2	C1	C3	179.986	C3	C5	H6	117.658
C3	C5	C7	124.890	H4	C3	C5	120.591
C5	C7	H8	111.635	C5	C7	H9	111.107
C5	C7	H10	111.107	H6	C5	C7	117.452
H8	C7	H9	108.347	H8	C7	H10	108.347
H9	C7	H10	106.082

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

using model chemistry: LSDA/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	0.002
2	N	-0.235
3	C	-0.111
4	H	0.207
5	C	-0.066
6	H	0.171
7	C	-0.574
8	H	0.204
9	H	0.200
10	H	0.200

	x	y	z	Total
	4.057	1.175	0.000	4.224
CHELPG
AIM
ESP

	x	y	z
x	10.195	0.039	0.000
y	0.039	6.399	0.000
z	0.000	0.000	3.515

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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