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	hartrees
Energy at 0K	-210.178302
Energy at 298.15K	-210.182815
HF Energy	-210.178302
Nuclear repulsion energy	141.205695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3083	5.46
2	A'	3175	3056	10.85
3	A'	3143	3025	3.56
4	A'	3039	2925	12.17
5	A'	2301	2214	21.65
6	A'	1682	1619	14.98
7	A'	1498	1442	18.42
8	A'	1436	1383	5.87
9	A'	1404	1351	2.47
10	A'	1263	1216	0.66
11	A'	1124	1082	0.25
12	A'	968	932	14.24
13	A'	904	870	2.34
14	A'	662	637	1.16
15	A'	387	372	0.11
16	A'	154	148	4.36
17	A"	3094	2978	11.20
18	A"	1498	1442	8.73
19	A"	1066	1026	1.23
20	A"	983	946	0.85
21	A"	750	722	41.12
22	A"	525	506	4.01
23	A"	285	275	2.44
24	A"	152	147	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.227	0.242	0.000
N2	-2.247	-0.323	0.000
C3	0.000	0.987	0.000
H4	-0.111	2.067	0.000
C5	1.216	0.408	0.000
H6	2.082	1.069	0.000
C7	1.505	-1.062	0.000
H8	0.589	-1.659	0.000
H9	2.100	-1.329	0.881
H10	2.100	-1.329	-0.881

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1659	1.4351	2.1393	2.4486	3.4100	3.0265	2.6287	3.7829	3.7829
N2	1.1659		2.6005	3.2052	3.5392	4.5465	3.8234	3.1349	4.5478	4.5478
C3	1.4351	2.6005		1.0861	1.3472	2.0831	2.5422	2.7105	3.2481	3.2481
H4	2.1393	3.2052	1.0861		2.1250	2.4090	3.5220	3.7913	4.1473	4.1473
C5	2.4486	3.5392	1.3472	2.1250		1.0890	1.4981	2.1596	2.1387	2.1387
H6	3.4100	4.5465	2.0831	2.4090	1.0890		2.2082	3.1094	2.5551	2.5551
C7	3.0265	3.8234	2.5422	3.5220	1.4981	2.2082		1.0924	1.0962	1.0962
H8	2.6287	3.1349	2.7105	3.7913	2.1596	3.1094	1.0924		1.7795	1.7795
H9	3.7829	4.5478	3.2481	4.1473	2.1387	2.5551	1.0962	1.7795		1.7617
H10	3.7829	4.5478	3.2481	4.1473	2.1387	2.5551	1.0962	1.7795	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.411	C1	C3	C5	123.267
N2	C1	C3	177.687	C3	C5	H6	117.145
C3	C5	C7	126.547	H4	C3	C5	121.322
C5	C7	H8	112.003	C5	C7	H9	110.082
C5	C7	H10	110.082	H6	C5	C7	116.308
H8	C7	H9	108.794	H8	C7	H10	108.794
H9	C7	H10	106.940

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

using model chemistry: TPSSh/6-31+G**

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	-0.143
2	N	-0.442
3	C	0.277
4	H	0.186
5	C	0.006
6	H	0.166
7	C	-0.589
8	H	0.186
9	H	0.177
10	H	0.177

	x	y	z	Total
	4.208	1.162	0.000	4.365
CHELPG
AIM
ESP

	x	y	z
x	11.265	0.020	0.000
y	0.020	7.109	0.000
z	0.000	0.000	4.984

<r²>	127.253
(<r²>)^1/2	11.281

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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