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	hartrees
Energy at 0K	-209.892017
Energy at 298.15K	-209.896498
Nuclear repulsion energy	141.081042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3089	4.56
2	A	3097	3065	7.04
3	A	3074	3043	1.19
4	A	2969	2938	7.03
5	A	2244	2221	10.48
6	A	1641	1624	15.56
7	A	1428	1414	14.66
8	A	1374	1360	5.63
9	A	1341	1328	4.23
10	A	1220	1207	0.29
11	A	1087	1076	0.14
12	A	948	938	15.40
13	A	894	885	3.13
14	A	651	645	2.10
15	A	386	382	0.12
16	A	153	151	4.50
17	A	3026	2995	6.39
18	A	1425	1411	7.11
19	A	1021	1010	0.08
20	A	950	940	0.47
21	A	733	725	29.29
22	A	525	519	2.14
23	A	287	284	3.41
24	A	163	162	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.220	0.255	0.000
N2	-2.234	-0.335	0.000
C3	0.000	0.989	0.000
H4	-0.098	2.079	0.000
C5	1.218	0.407	0.000
H6	2.091	1.070	0.000
C7	1.487	-1.062	0.000
H8	0.558	-1.650	0.000
H9	2.087	-1.345	0.883
H10	2.087	-1.345	-0.883

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1730	1.4241	2.1411	2.4434	3.4103	3.0110	2.6064	3.7789	3.7789
N2	1.1730		2.5971	3.2229	3.5313	4.5478	3.7921	3.0868	4.5250	4.5250
C3	1.4241	2.5971		1.0939	1.3507	2.0928	2.5337	2.6980	3.2536	3.2536
H4	2.1411	3.2229	1.0939		2.1285	2.4110	3.5183	3.7865	4.1569	4.1569
C5	2.4434	3.5313	1.3507	2.1285		1.0962	1.4928	2.1602	2.1455	2.1455
H6	3.4103	4.5478	2.0928	2.4110	1.0962		2.2153	3.1223	2.5712	2.5712
C7	3.0110	3.7921	2.5337	3.5183	1.4928	2.2153		1.1000	1.1045	1.1045
H8	2.6064	3.0868	2.6980	3.7865	2.1602	3.1223	1.1000		1.7920	1.7920
H9	3.7789	4.5250	3.2536	4.1569	2.1455	2.5712	1.1045	1.7920		1.7663
H10	3.7789	4.5250	3.2536	4.1569	2.1455	2.5712	1.1045	1.7920	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.876	C1	C3	C5	123.401
N2	C1	C3	179.152	C3	C5	H6	117.212
C3	C5	C7	125.946	H4	C3	C5	120.722
C5	C7	H8	111.962	C5	C7	H9	110.500
C5	C7	H10	110.500	H6	C5	C7	116.842
H8	C7	H9	108.752	H8	C7	H10	108.752
H9	C7	H10	106.183

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.311
2	N	-0.371
3	C	-0.194
4	H	0.143
5	C	-0.005
6	H	0.123
7	C	-0.486
8	H	0.167
9	H	0.156
10	H	0.156

	x	y	z	Total
	3.913	1.090	0.000	4.062
CHELPG
AIM
ESP

	x	y	z
x	10.566	-0.107	0.000
y	-0.107	6.834	0.000
z	0.000	0.000	4.212

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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