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	hartrees
Energy at 0K	-210.014198
Energy at 298.15K	-210.018638
HF Energy	-210.014198
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3079	10.72
2	A'	3116	3055	13.75
3	A'	3091	3031	2.48
4	A'	2984	2925	14.30
5	A'	2259	2215	13.01
6	A'	1657	1624	14.18
7	A'	1480	1451	15.39
8	A'	1418	1391	5.87
9	A'	1388	1360	1.84
10	A'	1247	1222	0.31
11	A'	1112	1090	0.63
12	A'	960	941	14.18
13	A'	896	878	2.51
14	A'	657	644	1.77
15	A'	389	381	0.08
16	A'	156	153	4.52
17	A"	3036	2976	15.20
18	A"	1479	1450	8.02
19	A"	1048	1028	0.06
20	A"	953	934	0.39
21	A"	730	716	36.15
22	A"	517	507	1.91
23	A"	278	273	3.32
24	A"	144	141	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-1.222	0.256	0.000
N2	-2.230	-0.346	0.000
C3	0.000	0.997	0.000
H4	-0.097	2.084	0.000
C5	1.219	0.410	0.000
H6	2.090	1.071	0.000
C7	1.486	-1.062	0.000
H8	0.558	-1.648	0.000
H9	2.081	-1.345	0.883
H10	2.081	-1.345	-0.883

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1743	1.4287	2.1462	2.4453	3.4106	3.0114	2.6055	3.7753	3.7753
N2	1.1743		2.6030	3.2330	3.5309	4.5466	3.7847	3.0770	4.5132	4.5132
C3	1.4287	2.6030		1.0913	1.3525	2.0914	2.5392	2.7023	3.2551	3.2551
H4	2.1462	3.2330	1.0913		2.1285	2.4100	3.5217	3.7881	4.1569	4.1569
C5	2.4453	3.5309	1.3525	2.1285		1.0934	1.4969	2.1615	2.1461	2.1461
H6	3.4106	4.5466	2.0914	2.4100	1.0934		2.2173	3.1206	2.5723	2.5723
C7	3.0114	3.7847	2.5392	3.5217	1.4969	2.2173		1.0972	1.1021	1.1021
H8	2.6055	3.0770	2.7023	3.7881	2.1615	3.1206	1.0972		1.7870	1.7870
H9	3.7753	4.5132	3.2551	4.1569	2.1461	2.5723	1.1021	1.7870		1.7667
H10	3.7753	4.5132	3.2551	4.1569	2.1461	2.5723	1.1021	1.7870	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.092	C1	C3	C5	122.991
N2	C1	C3	178.222	C3	C5	H6	117.102
C3	C5	C7	126.100	H4	C3	C5	120.917
C5	C7	H8	111.918	C5	C7	H9	110.423
C5	C7	H10	110.423	H6	C5	C7	116.798
H8	C7	H9	108.646	H8	C7	H10	108.646
H9	C7	H10	106.617

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

using model chemistry: B97D3/6-31G*

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	C	0.323
2	N	-0.477
3	C	-0.166
4	H	0.185
5	C	-0.061
6	H	0.158
7	C	-0.514
8	H	0.193
9	H	0.179
10	H	0.179

	x	y	z	Total
	3.951	1.144	0.000	4.113
CHELPG
AIM
ESP

	x	y	z
x	10.354	-0.001	0.000
y	-0.001	6.468	0.000
z	0.000	0.000	3.696

<r²>	126.715
(<r²>)^1/2	11.257

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

using model chemistry: B97D3/6-31G*

States and conformations

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