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	hartrees
Energy at 0K	-210.067492
Energy at 298.15K	-210.071952
Nuclear repulsion energy	138.857613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3056	7.84
2	A'	3184	3049	3.32
3	A'	3150	3017	7.92
4	A'	3047	2918	10.15
5	A'	2362	2262	21.82
6	A'	1724	1651	23.75
7	A'	1477	1414	16.06
8	A'	1400	1340	1.56
9	A'	1326	1270	0.59
10	A'	1301	1246	1.07
11	A'	1135	1087	0.11
12	A'	1052	1007	6.63
13	A'	907	869	7.68
14	A'	567	543	0.14
15	A'	396	379	1.77
16	A'	175	167	4.30
17	A"	3110	2979	7.20
18	A"	1467	1405	7.39
19	A"	1064	1019	0.87
20	A"	996	954	30.03
21	A"	813	779	0.99
22	A"	510	488	5.31
23	A"	206	197	1.72
24	A"	176	169	0.91

Atom	x (Å)	y (Å)	z (Å)
H1	2.648	0.414	0.000
H2	2.623	-1.129	0.876
H3	2.623	-1.129	-0.876
C4	2.240	-0.597	0.000
H5	0.258	-1.562	0.000
C6	0.754	-0.595	0.000
H7	0.452	1.493	0.000
C8	0.000	0.507	0.000
N9	-2.577	0.459	0.000
C10	-1.421	0.469	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7743	1.7743	1.0906	3.1009	2.1465	2.4473	2.6500	5.2261	4.0694
H2	1.7743		1.7527	1.0944	2.5592	2.1327	3.5155	3.2133	5.5080	4.4359
H3	1.7743	1.7527		1.0944	2.5592	2.1327	3.5155	3.2133	5.5080	4.4359
C4	1.0906	1.0944	1.0944		2.2036	1.4859	2.7508	2.4971	4.9315	3.8126
H5	3.1009	2.5592	2.5592	2.2036		1.0864	3.0615	2.0848	3.4821	2.6354
C6	2.1465	2.1327	2.1327	1.4859	1.0864		2.1102	1.3350	3.4940	2.4210
H7	2.4473	3.5155	3.5155	2.7508	3.0615	2.1102		1.0853	3.2014	2.1345
C8	2.6500	3.2133	3.2133	2.4971	2.0848	1.3350	1.0853		2.5779	1.4212
N9	5.2261	5.5080	5.5080	4.9315	3.4821	3.4940	3.2014	2.5779		1.1569
C10	4.0694	4.4359	4.4359	3.8126	2.6354	2.4210	2.1345	1.4212	1.1569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.584	H1	C4	H3	108.584
H1	C4	C6	111.921	H2	C4	H3	106.413
H2	C4	C6	110.577	H3	C4	C6	110.577
C4	C6	H5	117.042	C4	C6	C8	124.465
H5	C6	C8	118.494	C6	C8	H7	121.006
C6	C8	C10	122.866	H7	C8	C10	116.128
C8	C10	N9	179.020

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.143
2	H	0.157
3	H	0.157
4	C	-0.453
5	H	0.138
6	C	-0.023
7	H	0.146
8	C	-0.209
9	N	-0.338
10	C	0.283

	x	y	z	Total
	4.557	-0.639	0.000	4.602
CHELPG
AIM
ESP

	x	y	z
x	10.950	-1.697	0.000
y	-1.697	6.409	0.000
z	0.000	0.000	4.161

<r²>	150.338
(<r²>)^1/2	12.261

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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