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	hartrees
Energy at 0K	-210.065734
Energy at 298.15K	-210.070055
HF Energy	-210.065734
Nuclear repulsion energy	137.076742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3070	18.44
2	A'	3086	3061	0.61
3	A'	3047	3022	13.22
4	A'	2959	2935	16.13
5	A'	2236	2218	14.75
6	A'	1647	1634	18.21
7	A'	1476	1464	15.20
8	A'	1400	1388	0.71
9	A'	1309	1298	0.38
10	A'	1293	1282	1.27
11	A'	1109	1100	0.22
12	A'	1018	1010	6.24
13	A'	894	887	7.50
14	A'	541	537	0.00
15	A'	385	382	1.34
16	A'	172	170	3.68
17	A"	3000	2975	15.11
18	A"	1467	1455	7.11
19	A"	1044	1036	0.00
20	A"	961	953	29.61
21	A"	777	771	1.00
22	A"	484	480	5.03
23	A"	198	197	1.79
24	A"	168	167	0.81

Atom	x (Å)	y (Å)	z (Å)
H1	2.688	0.405	0.000
H2	2.657	-1.149	0.885
H3	2.657	-1.149	-0.885
C4	2.271	-0.614	0.000
H5	0.267	-1.581	0.000
C6	0.762	-0.603	0.000
H7	0.450	1.514	0.000
C8	0.000	0.516	0.000
N9	-2.612	0.470	0.000
C10	-1.439	0.480	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7888	1.7888	1.1008	3.1312	2.1737	2.4985	2.6907	5.3006	4.1286
H2	1.7888		1.7708	1.1043	2.5847	2.1614	3.5706	3.2582	5.5827	4.4966
H3	1.7888	1.7708		1.1043	2.5847	2.1614	3.5706	3.2582	5.5827	4.4966
C4	1.1008	1.1043	1.1043		2.2249	1.5087	2.8010	2.5365	5.0017	3.8684
H5	3.1312	2.5847	2.5847	2.2249		1.0959	3.1002	2.1135	3.5348	2.6757
C6	2.1737	2.1614	2.1614	1.5087	1.0959		2.1401	1.3539	3.5408	2.4538
H7	2.4985	3.5706	3.5706	2.8010	3.1002	2.1401		1.0949	3.2346	2.1537
C8	2.6907	3.2582	3.2582	2.5365	2.1135	1.3539	1.0949		2.6122	1.4399
N9	5.3006	5.5827	5.5827	5.0017	3.5348	3.5408	3.2346	2.6122		1.1724
C10	4.1286	4.4966	4.4966	3.8684	2.6757	2.4538	2.1537	1.4399	1.1724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.429	H1	C4	H3	108.429
H1	C4	C6	111.869	H2	C4	H3	106.599
H2	C4	C6	110.667	H3	C4	C6	110.667
C4	C6	H5	116.449	C4	C6	C8	124.685
H5	C6	C8	118.865	C6	C8	H7	121.478
C6	C8	C10	122.847	H7	C8	C10	115.674
C8	C10	N9	179.056

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

using model chemistry: BLYP/6-31G*

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	H	0.152
2	H	0.162
3	H	0.162
4	C	-0.457
5	H	0.138
6	C	-0.026
7	H	0.151
8	C	-0.129
9	N	-0.469
10	C	0.316

	x	y	z	Total
	4.461	-0.682	0.000	4.513
CHELPG
AIM
ESP

	x	y	z
x	11.324	-1.881	0.000
y	-1.881	6.327	0.000
z	0.000	0.000	3.708

<r²>	154.046
(<r²>)^1/2	12.412

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

using model chemistry: BLYP/6-31G*

States and conformations

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