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	hartrees
Energy at 0K	-209.927060
Energy at 298.15K	-209.931611
HF Energy	-209.927060
Nuclear repulsion energy	141.758279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3080	2.83
2	A'	3196	3051	8.00
3	A'	3165	3022	1.70
4	A'	3056	2918	8.00
5	A'	2359	2252	25.60
6	A'	1715	1638	18.74
7	A'	1482	1415	19.61
8	A'	1431	1367	8.06
9	A'	1395	1332	4.81
10	A'	1261	1204	0.63
11	A'	1128	1077	0.14
12	A'	978	934	15.94
13	A'	922	880	2.78
14	A'	669	639	1.78
15	A'	397	379	0.16
16	A'	157	150	4.61
17	A"	3121	2980	6.36
18	A"	1479	1412	11.24
19	A"	1066	1018	0.57
20	A"	987	943	0.89
21	A"	755	721	44.82
22	A"	534	510	4.05
23	A"	290	277	2.61
24	A"	152	145	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.176	0.295	0.000
N2	-2.186	-0.279	0.000
C3	0.000	0.977	0.000
H4	-0.034	2.034	0.000
C5	1.212	0.371	0.000
H6	2.068	0.993	0.000
C7	1.429	-1.088	0.000
H8	0.486	-1.637	0.000
H9	1.998	-1.384	0.885
H10	1.998	-1.384	-0.885

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1615	1.3597	2.0814	2.3896	3.3190	2.9496	2.5489	3.6979	3.6979
N2	1.1615		2.5212	3.1600	3.4599	4.4408	3.7049	2.9980	4.4169	4.4169
C3	1.3597	2.5212		1.0584	1.3548	2.0683	2.5106	2.6585	3.2163	3.2163
H4	2.0814	3.1600	1.0584		2.0781	2.3456	3.4477	3.7081	4.0735	4.0735
C5	2.3896	3.4599	1.3548	2.0781		1.0586	1.4747	2.1352	2.1165	2.1165
H6	3.3190	4.4408	2.0683	2.3456	1.0586		2.1769	3.0696	2.5375	2.5375
C7	2.9496	3.7049	2.5106	3.4477	1.4747	2.1769		1.0913	1.0925	1.0925
H8	2.5489	2.9980	2.6585	3.7081	2.1352	3.0696	1.0913		1.7695	1.7695
H9	3.6979	4.4169	3.2163	4.0735	2.1165	2.5375	1.0925	1.7695		1.7695
H10	3.6979	4.4169	3.2163	4.0735	2.1165	2.5375	1.0925	1.7695	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.270	C1	C3	C5	123.360
N2	C1	C3	179.504	C3	C5	H6	117.441
C3	C5	C7	125.016	H4	C3	C5	118.370
C5	C7	H8	111.764	C5	C7	H9	110.169
C5	C7	H10	110.169	H6	C5	C7	117.542
H8	C7	H9	108.240	H8	C7	H10	108.240
H9	C7	H10	108.155

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

using model chemistry: HSEh1PBE/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	-0.106
2	N	-0.473
3	C	0.259
4	H	0.194
5	C	0.013
6	H	0.172
7	C	-0.633
8	H	0.196
9	H	0.189
10	H	0.189

	x	y	z	Total
	4.242	1.175	0.000	4.402
CHELPG
AIM
ESP

	x	y	z
x	11.050	-0.003	0.000
y	-0.003	7.032	0.000
z	0.000	0.000	4.956

<r²>	126.232
(<r²>)^1/2	11.235

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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