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	hartrees
Energy at 0K	-209.919745
Energy at 298.15K	-209.924287
HF Energy	-209.695739
Nuclear repulsion energy	141.351721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3073	4.86
2	A'	3208	3045	10.07
3	A'	3179	3017	3.08
4	A'	3078	2922	9.87
5	A'	2280	2164	5.86
6	A'	1711	1624	10.30
7	A'	1531	1453	13.67
8	A'	1469	1394	4.89
9	A'	1432	1359	1.74
10	A'	1284	1219	0.23
11	A'	1147	1089	0.62
12	A'	984	934	12.41
13	A'	917	870	1.35
14	A'	668	634	1.72
15	A'	397	377	0.11
16	A'	159	151	4.65
17	A"	3136	2977	11.80
18	A"	1530	1452	8.26
19	A"	1092	1037	0.22
20	A"	990	939	0.54
21	A"	757	719	38.10
22	A"	527	500	1.23
23	A"	287	272	3.18
24	A"	154	146	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.178	0.298	0.000
N2	-2.192	-0.278	0.000
C3	0.000	0.977	0.000
H4	-0.031	2.033	0.000
C5	1.213	0.371	0.000
H6	2.067	0.992	0.000
C7	1.434	-1.091	0.000
H8	0.493	-1.642	0.000
H9	2.001	-1.387	0.884
H10	2.001	-1.387	-0.884

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1660	1.3596	2.0794	2.3919	3.3180	2.9578	2.5600	3.7052	3.7052
N2	1.1660		2.5257	3.1634	3.4660	4.4438	3.7154	3.0112	4.4266	4.4266
C3	1.3596	2.5257		1.0558	1.3559	2.0668	2.5162	2.6647	3.2210	3.2210
H4	2.0794	3.1634	1.0558		2.0755	2.3416	3.4495	3.7112	4.0746	4.0746
C5	2.3919	3.4660	1.3559	2.0755		1.0557	1.4783	2.1376	2.1196	2.1196
H6	3.3180	4.4438	2.0668	2.3416	1.0557		2.1767	3.0680	2.5383	2.5383
C7	2.9578	3.7154	2.5162	3.4495	1.4783	2.1767		1.0903	1.0917	1.0917
H8	2.5600	3.0112	2.6647	3.7112	2.1376	3.0680	1.0903		1.7672	1.7672
H9	3.7052	4.4266	3.2210	4.0746	2.1196	2.5383	1.0917	1.7672		1.7685
H10	3.7052	4.4266	3.2210	4.0746	2.1196	2.5383	1.0917	1.7672	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.285	C1	C3	C5	123.484
N2	C1	C3	179.635	C3	C5	H6	117.424
C3	C5	C7	125.140	H4	C3	C5	118.231
C5	C7	H8	111.766	C5	C7	H9	110.221
C5	C7	H10	110.221	H6	C5	C7	117.436
H8	C7	H9	108.173	H8	C7	H10	108.173
H9	C7	H10	108.180

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

using model chemistry: B2PLYP/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	0.306
2	N	-0.481
3	C	-0.182
4	H	0.208
5	C	-0.074
6	H	0.179
7	C	-0.519
8	H	0.199
9	H	0.182
10	H	0.182

	x	y	z
x	9.740	0.010	0.000
y	0.010	6.166	0.000
z	0.000	0.000	3.614

<r²>	126.461
(<r²>)^1/2	11.245

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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