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	hartrees
Energy at 0K	-208.876776
Energy at 298.15K	-208.881609
HF Energy	-208.876776
Nuclear repulsion energy	142.770288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3358	3051	4.00
2	A	3314	3011	11.05
3	A	3272	2973	6.44
4	A	3173	2883	16.28
5	A	2587	2351	42.10
6	A	1839	1671	24.51
7	A	1604	1457	16.28
8	A	1555	1413	1.40
9	A	1518	1379	2.49
10	A	1362	1238	1.60
11	A	1215	1104	0.17
12	A	1017	924	11.87
13	A	942	856	0.74
14	A	718	652	1.18
15	A	440	400	0.37
16	A	179	163	5.29
17	A	3222	2928	18.73
18	A	1603	1457	9.61
19	A	1186	1078	1.47
20	A	1089	989	2.85
21	A	830	754	46.65
22	A	582	529	1.85
23	A	320	290	2.65
24	A	153	139	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.187	0.293	0.000
N2	-2.185	-0.248	0.000
C3	0.000	0.962	0.000
H4	-0.030	2.011	0.000
C5	1.198	0.364	0.000
H6	2.042	0.990	0.000
C7	1.444	-1.094	0.000
H8	0.525	-1.664	0.000
H9	2.015	-1.374	0.879
H10	2.015	-1.374	-0.879

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1351	1.3631	2.0721	2.3865	3.3034	2.9744	2.5999	3.7159	3.7159
N2	1.1351		2.4981	3.1226	3.4384	4.4044	3.7266	3.0574	4.4368	4.4368
C3	1.3631	2.4981		1.0494	1.3392	2.0419	2.5130	2.6785	3.2084	3.2084
H4	2.0721	3.1226	1.0494		2.0546	2.3098	3.4377	3.7171	4.0518	4.0518
C5	2.3865	3.4384	1.3392	2.0546		1.0501	1.4791	2.1374	2.1125	2.1125
H6	3.3034	4.4044	2.0419	2.3098	1.0501		2.1680	3.0570	2.5222	2.5222
C7	2.9744	3.7266	2.5130	3.4377	1.4791	2.1680		1.0818	1.0854	1.0854
H8	2.5999	3.0574	2.6785	3.7171	2.1374	3.0570	1.0818		1.7550	1.7550
H9	3.7159	4.4368	3.2084	4.0518	2.1125	2.5222	1.0854	1.7550		1.7590
H10	3.7159	4.4368	3.2084	4.0518	2.1125	2.5222	1.0854	1.7550	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	117.795	C1	C3	C5	124.043
N2	C1	C3	179.027	C3	C5	H6	116.912
C3	C5	C7	126.097	H4	C3	C5	118.162
C5	C7	H8	112.224	C5	C7	H9	109.976
C5	C7	H10	109.976	H6	C5	C7	116.992
H8	C7	H9	108.155	H8	C7	H10	108.155
H9	C7	H10	108.246

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

using model chemistry: HF/TZVP

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	0.069
2	N	-0.133
3	C	-0.251
4	H	0.158
5	C	-0.027
6	H	0.132
7	C	-0.283
8	H	0.124
9	H	0.106
10	H	0.106

	x	y	z	Total
	4.394	1.250	0.000	4.569
CHELPG
AIM
ESP

	x	y	z
x	10.230	-0.190	0.000
y	-0.190	6.424	0.000
z	0.000	0.000	4.675

<r²>	125.732
(<r²>)^1/2	11.213

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

using model chemistry: HF/TZVP

States and conformations

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