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	hartrees
Energy at 0K	-210.047560
Energy at 298.15K	-210.052123
HF Energy	-209.771548
Nuclear repulsion energy	142.009853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3082	3.14
2	A'	3180	3051	7.31
3	A'	3147	3019	2.65
4	A'	3050	2926	8.60
5	A'	2266	2174	6.83
6	A'	1688	1620	11.28
7	A'	1495	1435	15.90
8	A'	1440	1381	4.34
9	A'	1410	1352	2.87
10	A'	1267	1216	0.56
11	A'	1132	1086	0.26
12	A'	970	931	13.37
13	A'	907	871	1.76
14	A'	667	640	1.43
15	A'	395	379	0.13
16	A'	158	151	4.66
17	A"	3103	2977	9.00
18	A"	1494	1434	7.58
19	A"	1078	1034	0.75
20	A"	996	956	0.79
21	A"	755	725	37.26
22	A"	528	506	2.33
23	A"	289	277	2.69
24	A"	150	144	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.215	0.241	0.000
N2	-2.217	-0.345	0.000
C3	0.000	0.987	0.000
H4	-0.102	2.063	0.000
C5	1.208	0.414	0.000
H6	2.067	1.074	0.000
C7	1.482	-1.049	0.000
H8	0.565	-1.635	0.000
H9	2.072	-1.323	0.876
H10	2.072	-1.323	-0.876

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1612	1.4261	2.1347	2.4297	3.3860	2.9897	2.5864	3.7442	3.7442
N2	1.1612		2.5871	3.2052	3.5090	4.5132	3.7655	3.0671	4.4858	4.4858
C3	1.4261	2.5871		1.0801	1.3374	2.0685	2.5187	2.6824	3.2246	3.2246
H4	2.1347	3.2052	1.0801		2.1058	2.3834	3.4919	3.7571	4.1178	4.1178
C5	2.4297	3.5090	1.3374	2.1058		1.0828	1.4890	2.1474	2.1286	2.1286
H6	3.3860	4.5132	2.0685	2.3834	1.0828		2.2028	3.0971	2.5522	2.5522
C7	2.9897	3.7655	2.5187	3.4919	1.4890	2.2028		1.0871	1.0909	1.0909
H8	2.5864	3.0671	2.6824	3.7571	2.1474	3.0971	1.0871		1.7702	1.7702
H9	3.7442	4.4858	3.2246	4.1178	2.1286	2.5522	1.0909	1.7702		1.7510
H10	3.7442	4.4858	3.2246	4.1178	2.1286	2.5522	1.0909	1.7702	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.130	C1	C3	C5	123.067
N2	C1	C3	178.779	C3	C5	H6	117.065
C3	C5	C7	125.954	H4	C3	C5	120.803
C5	C7	H8	111.996	C5	C7	H9	110.237
C5	C7	H10	110.237	H6	C5	C7	116.981
H8	C7	H9	108.730	H8	C7	H10	108.730
H9	C7	H10	106.751

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.030
2	N	-0.110
3	C	-0.154
4	H	0.163
5	C	-0.092
6	H	0.150
7	C	-0.267
8	H	0.120
9	H	0.110
10	H	0.110

	x	y	z
x	10.503	-0.132	0.000
y	-0.132	7.054	0.000
z	0.000	0.000	4.784

<r²>	125.897
(<r²>)^1/2	11.220

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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