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	hartrees
Energy at 0K	-210.091786
Energy at 298.15K	-210.096178
Nuclear repulsion energy	140.043769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3099	5.75
2	A	3082	3076	8.09
3	A	3048	3042	2.97
4	A	2948	2942	10.68
5	A	2207	2203	15.16
6	A	1617	1614	14.40
7	A	1415	1412	15.68
8	A	1372	1369	5.83
9	A	1341	1338	4.19
10	A	1224	1222	0.68
11	A	1082	1080	0.11
12	A	938	937	15.08
13	A	873	871	2.86
14	A	643	642	1.11
15	A	376	376	0.09
16	A	150	150	4.58
17	A	2992	2986	9.93
18	A	1410	1408	6.81
19	A	1016	1014	0.86
20	A	936	934	0.90
21	A	719	718	33.36
22	A	501	500	3.14
23	A	275	274	2.58
24	A	139	139	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.237	0.258	0.000
N2	-2.264	-0.317	0.000
C3	0.000	0.987	0.000
H4	-0.092	2.082	0.000
C5	1.226	0.401	0.000
H6	2.096	1.074	0.000
C7	1.513	-1.074	0.000
H8	0.591	-1.680	0.000
H9	2.119	-1.348	0.887
H10	2.119	-1.348	-0.887

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1773	1.4357	2.1529	2.4665	3.4313	3.0556	2.6635	3.8243	3.8243
N2	1.1773		2.6129	3.2355	3.5630	4.5768	3.8528	3.1638	4.5894	4.5894
C3	1.4357	2.6129		1.0980	1.3586	2.0980	2.5575	2.7317	3.2759	3.2759
H4	2.1529	3.2355	1.0980		2.1355	2.4092	3.5408	3.8227	4.1760	4.1760
C5	2.4665	3.5630	1.3586	2.1355		1.1002	1.5033	2.1756	2.1553	2.1553
H6	3.4313	4.5768	2.0980	2.4092	1.1002		2.2261	3.1383	2.5797	2.5797
C7	3.0556	3.8528	2.5575	3.5408	1.5033	2.2261		1.1033	1.1084	1.1084
H8	2.6635	3.1638	2.7317	3.8227	2.1756	3.1383	1.1033		1.7976	1.7976
H9	3.8243	4.5894	3.2759	4.1760	2.1553	2.5797	1.1084	1.7976		1.7740
H10	3.8243	4.5894	3.2759	4.1760	2.1553	2.5797	1.1084	1.7976	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.715	C1	C3	C5	123.908
N2	C1	C3	178.672	C3	C5	H6	116.743
C3	C5	C7	126.584	H4	C3	C5	120.377
C5	C7	H8	112.250	C5	C7	H9	110.309
C5	C7	H10	110.309	H6	C5	C7	116.673
H8	C7	H9	108.733	H8	C7	H10	108.733
H9	C7	H10	106.312

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.418
2	N	-0.185
3	C	1.284
4	H	-0.734
5	C	0.949
6	H	-0.785
7	C	0.704
8	H	-0.375
9	H	-0.219
10	H	-0.219

	x	y	z	Total
	4.149	1.084	0.000	4.289
CHELPG
AIM
ESP

	x	y	z
x	12.191	-0.139	0.000
y	-0.139	8.134	0.000
z	0.000	0.000	5.929

<r²>	129.924
(<r²>)^1/2	11.398

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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