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	hartrees
Energy at 0K	-208.738297
Energy at 298.15K	-208.743139
Nuclear repulsion energy	141.413311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3415	3073	13.77
2	A	3372	3034	18.01
3	A	3323	2990	12.46
4	A	3205	2884	26.59
5	A	2508	2257	53.68
6	A	1839	1655	18.58
7	A	1636	1472	22.18
8	A	1583	1424	7.68
9	A	1544	1389	2.12
10	A	1391	1252	2.23
11	A	1238	1114	0.49
12	A	1043	938	16.33
13	A	950	855	1.06
14	A	730	657	0.21
15	A	442	398	0.13
16	A	180	162	4.08
17	A	3274	2946	30.97
18	A	1636	1472	14.88
19	A	1212	1091	0.04
20	A	1113	1002	3.80
21	A	859	773	58.61
22	A	592	533	5.33
23	A	326	293	1.50
24	A	147	132	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.237	0.245	0.000
N2	-2.241	-0.325	0.000
C3	0.000	0.984	0.000
H4	-0.102	2.051	0.000
C5	1.209	0.411	0.000
H6	2.061	1.068	0.000
C7	1.513	-1.063	0.000
H8	0.617	-1.666	0.000
H9	2.102	-1.321	0.874
H10	2.102	-1.321	-0.874

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1545	1.4409	2.1328	2.4525	3.3993	3.0455	2.6631	3.7905	3.7905
N2	1.1545		2.5953	3.1971	3.5282	4.5219	3.8256	3.1567	4.5404	4.5404
C3	1.4409	2.5953		1.0718	1.3381	2.0624	2.5448	2.7207	3.2393	3.2393
H4	2.1328	3.1971	1.0718		2.0994	2.3750	3.5070	3.7856	4.1217	4.1217
C5	2.4525	3.5282	1.3381	2.0994		1.0755	1.5046	2.1602	2.1355	2.1355
H6	3.3993	4.5219	2.0624	2.3750	1.0755		2.2004	3.0925	2.5447	2.5447
C7	3.0455	3.8256	2.5448	3.5070	1.5046	2.2004		1.0804	1.0849	1.0849
H8	2.6631	3.1567	2.7207	3.7856	2.1602	3.0925	1.0804		1.7572	1.7572
H9	3.7905	4.5404	3.2393	4.1217	2.1355	2.5447	1.0849	1.7572		1.7474
H10	3.7905	4.5404	3.2393	4.1217	2.1355	2.5447	1.0849	1.7572	1.7474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.373	C1	C3	C5	123.847
N2	C1	C3	178.802	C3	C5	H6	116.988
C3	C5	C7	126.963	H4	C3	C5	120.780
C5	C7	H8	112.330	C5	C7	H9	110.052
C5	C7	H10	110.052	H6	C5	C7	116.049
H8	C7	H9	108.488	H8	C7	H10	108.488
H9	C7	H10	107.281

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

using model chemistry: HF/LANL2DZ

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	-0.122
2	N	-0.083
3	C	-0.207
4	H	0.237
5	C	-0.028
6	H	0.201
7	C	-0.607
8	H	0.213
9	H	0.198
10	H	0.198

	x	y	z	Total
	4.517	1.234	0.000	4.683
CHELPG
AIM
ESP

	x	y	z
x	9.996	-0.148	0.000
y	-0.148	5.783	0.000
z	0.000	0.000	3.630

<r²>	128.281
(<r²>)^1/2	11.326

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

using model chemistry: HF/LANL2DZ

States and conformations

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