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	hartrees
Energy at 0K	-209.919552
Energy at 298.15K	-209.923979
HF Energy	-209.695712
Nuclear repulsion energy	138.013368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3056	6.32
2	A'	3208	3045	6.28
3	A'	3168	3007	11.17
4	A'	3076	2920	13.12
5	A'	2284	2168	8.61
6	A'	1724	1636	14.80
7	A'	1535	1457	14.46
8	A'	1460	1386	1.34
9	A'	1356	1287	0.71
10	A'	1341	1273	0.56
11	A'	1157	1098	0.19
12	A'	1053	1000	5.10
13	A'	929	882	6.15
14	A'	558	530	0.03
15	A'	396	376	1.36
16	A'	177	168	4.28
17	A"	3136	2976	12.06
18	A"	1525	1448	8.04
19	A"	1093	1037	0.18
20	A"	1001	950	36.26
21	A"	805	764	1.52
22	A"	491	466	5.39
23	A"	199	189	1.60
24	A"	174	166	0.91

Atom	x (Å)	y (Å)	z (Å)
H1	2.611	0.335	0.000
H2	2.559	-1.194	0.882
H3	2.559	-1.194	-0.882
C4	2.188	-0.672	0.000
H5	0.190	-1.548	0.000
C6	0.713	-0.632	0.000
H7	0.517	1.436	0.000
C8	0.000	0.514	0.000
N9	-2.527	0.536	0.000
C10	-1.359	0.525	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7662	1.7662	1.0924	3.0673	2.1297	2.3655	2.6167	5.1413	3.9742
H2	1.7662		1.7642	1.0897	2.5525	2.1212	3.4445	3.2004	5.4436	4.3680
H3	1.7662	1.7642		1.0897	2.5525	2.1212	3.4445	3.2004	5.4436	4.3680
C4	1.0924	1.0897	1.0897		2.1821	1.4757	2.6905	2.4893	4.8675	3.7439
H5	3.0673	2.5525	2.5525	2.1821		1.0554	3.0024	2.0714	3.4241	2.5876
C6	2.1297	2.1212	2.1212	1.4757	1.0554		2.0774	1.3500	3.4441	2.3731
H7	2.3655	3.4445	3.4445	2.6905	3.0024	2.0774		1.0569	3.1741	2.0859
C8	2.6167	3.2004	3.2004	2.4893	2.0714	1.3500	1.0569		2.5269	1.3592
N9	5.1413	5.4436	5.4436	4.8675	3.4241	3.4441	3.1741	2.5269		1.1677
C10	3.9742	4.3680	4.3680	3.7439	2.5876	2.3731	2.0859	1.3592	1.1677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.074	H1	C4	H3	108.074
H1	C4	C6	111.172	H2	C4	H3	108.094
H2	C4	C6	110.657	H3	C4	C6	110.657
C4	C6	H5	118.166	C4	C6	C8	123.456
H5	C6	C8	118.378	C6	C8	H7	118.831
C6	C8	C10	122.313	H7	C8	C10	118.856
C8	C10	N9	179.857

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

using model chemistry: B2PLYP/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	0.176
2	H	0.184
3	H	0.184
4	C	-0.512
5	H	0.190
6	C	-0.075
7	H	0.203
8	C	-0.178
9	N	-0.476
10	C	0.303

	x	y	z
x	10.422	-1.614	0.000
y	-1.614	6.067	0.000
z	0.000	0.000	3.632

<r²>	152.248
(<r²>)^1/2	12.339

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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