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	hartrees
Energy at 0K	-210.089164
Energy at 298.15K	-210.093707
HF Energy	-210.089164
Nuclear repulsion energy	141.727321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3085	2.96
2	A'	3201	3048	9.10
3	A'	3165	3014	2.83
4	A'	3057	2911	10.16
5	A'	2377	2264	26.46
6	A'	1731	1648	18.37
7	A'	1492	1421	18.59
8	A'	1440	1371	8.00
9	A'	1404	1337	3.70
10	A'	1270	1209	0.66
11	A'	1136	1082	0.23
12	A'	975	929	15.06
13	A'	916	872	1.94
14	A'	672	640	1.57
15	A'	406	386	0.13
16	A'	163	155	4.70
17	A"	3125	2976	8.34
18	A"	1492	1421	11.22
19	A"	1081	1030	0.74
20	A"	996	948	0.55
21	A"	757	721	46.11
22	A"	533	508	4.01
23	A"	292	278	2.56
24	A"	131	125	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.216	0.236	0.000
N2	-2.222	-0.341	0.000
C3	0.000	0.992	0.000
H4	-0.108	2.072	0.000
C5	1.209	0.415	0.000
H6	2.071	1.078	0.000
C7	1.485	-1.053	0.000
H8	0.566	-1.644	0.000
H9	2.077	-1.326	0.880
H10	2.077	-1.326	-0.880

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1597	1.4317	2.1441	2.4318	3.3934	2.9923	2.5897	3.7489	3.7489
N2	1.1597		2.5910	3.2075	3.5135	4.5217	3.7742	3.0769	4.4968	4.4968
C3	1.4317	2.5910		1.0849	1.3402	2.0733	2.5275	2.6960	3.2345	3.2345
H4	2.1441	3.2075	1.0849		2.1168	2.3952	3.5074	3.7761	4.1343	4.1343
C5	2.4318	3.5135	1.3402	2.1168		1.0878	1.4937	2.1569	2.1349	2.1349
H6	3.3934	4.5217	2.0733	2.3952	1.0878		2.2109	3.1109	2.5606	2.5606
C7	2.9923	3.7742	2.5275	3.5074	1.4937	2.2109		1.0923	1.0953	1.0953
H8	2.5897	3.0769	2.6960	3.7761	2.1569	3.1109	1.0923		1.7772	1.7772
H9	3.7489	4.4968	3.2345	4.1343	2.1349	2.5606	1.0953	1.7772		1.7604
H10	3.7489	4.4968	3.2345	4.1343	2.1349	2.5606	1.0953	1.7772	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.173	C1	C3	C5	122.594
N2	C1	C3	177.937	C3	C5	H6	116.893
C3	C5	C7	126.134	H4	C3	C5	121.232
C5	C7	H8	112.110	C5	C7	H9	110.149
C5	C7	H10	110.149	H6	C5	C7	116.973
H8	C7	H9	108.662	H8	C7	H10	108.662
H9	C7	H10	106.954

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

using model chemistry: wB97X-D/6-31+G**

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	-0.054
2	N	-0.466
3	C	0.202
4	H	0.195
5	C	-0.007
6	H	0.169
7	C	-0.590
8	H	0.189
9	H	0.181
10	H	0.181

	x	y	z	Total
	4.251	1.238	0.000	4.427
CHELPG
AIM
ESP

	x	y	z
x	10.861	0.007	0.000
y	0.007	6.980	0.000
z	0.000	0.000	4.967

<r²>	126.050
(<r²>)^1/2	11.227

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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