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	hartrees
Energy at 0K	-210.097629
Energy at 298.15K	-210.102079
Nuclear repulsion energy	138.934201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3052	11.96
2	A'	3176	3044	4.10
3	A'	3139	3009	12.48
4	A'	3046	2920	13.79
5	A'	2359	2261	22.81
6	A'	1727	1655	23.52
7	A'	1498	1436	20.65
8	A'	1420	1361	3.76
9	A'	1338	1282	1.15
10	A'	1317	1262	0.58
11	A'	1143	1096	0.04
12	A'	1054	1010	7.24
13	A'	916	878	7.56
14	A'	568	544	0.03
15	A'	397	381	1.50
16	A'	177	169	3.90
17	A"	3101	2973	12.62
18	A"	1488	1427	11.26
19	A"	1069	1024	0.57
20	A"	990	949	45.52
21	A"	806	772	1.56
22	A"	505	484	4.95
23	A"	199	191	1.71
24	A"	175	167	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	2.651	0.410	0.000
H2	2.623	-1.129	0.875
H3	2.623	-1.129	-0.875
C4	2.238	-0.599	0.000
H5	0.256	-1.562	0.000
C6	0.753	-0.595	0.000
H7	0.453	1.494	0.000
C8	0.000	0.507	0.000
N9	-2.575	0.459	0.000
C10	-1.421	0.471	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7706	1.7706	1.0899	3.1019	2.1478	2.4502	2.6524	5.2257	4.0717
H2	1.7706		1.7508	1.0934	2.5607	2.1330	3.5147	3.2131	5.5051	4.4358
H3	1.7706	1.7508		1.0934	2.5607	2.1330	3.5147	3.2131	5.5051	4.4358
C4	1.0899	1.0934	1.0934		2.2036	1.4853	2.7503	2.4964	4.9277	3.8117
H5	3.1019	2.5607	2.5607	2.2036		1.0865	3.0619	2.0849	3.4779	2.6347
C6	2.1478	2.1330	2.1330	1.4853	1.0865		2.1105	1.3351	3.4905	2.4207
H7	2.4502	3.5147	3.5147	2.7503	3.0619	2.1105		1.0855	3.2001	2.1350
C8	2.6524	3.2131	3.2131	2.4964	2.0849	1.3351	1.0855		2.5754	1.4212
N9	5.2257	5.5051	5.5051	4.9277	3.4779	3.4905	3.2001	2.5754		1.1543
C10	4.0717	4.4358	4.4358	3.8117	2.6347	2.4207	2.1350	1.4212	1.1543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.380	H1	C4	H3	108.380
H1	C4	C6	112.117	H2	C4	H3	106.371
H2	C4	C6	110.692	H3	C4	C6	110.692
C4	C6	H5	117.072	C4	C6	C8	124.442
H5	C6	C8	118.486	C6	C8	H7	121.014
C6	C8	C10	122.830	H7	C8	C10	116.156
C8	C10	N9	179.113

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

using model chemistry: B1B95/6-311G*

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	0.234
2	H	0.245
3	H	0.245
4	C	-0.686
5	H	0.232
6	C	-0.129
7	H	0.243
8	C	-0.218
9	N	-0.260
10	C	0.095

	x	y	z	Total
	4.584	-0.650	0.000	4.630
CHELPG
AIM
ESP

	x	y	z
x	11.046	-1.758	0.000
y	-1.758	6.476	0.000
z	0.000	0.000	4.135

<r²>	150.441
(<r²>)^1/2	12.265

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

using model chemistry: B1B95/6-311G*

States and conformations

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