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	hartrees
Energy at 0K	-210.087603
Energy at 298.15K	-210.091954
HF Energy	-210.087603
Nuclear repulsion energy	138.209478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3066	14.70
2	A'	3101	3057	1.83
3	A'	3065	3021	12.81
4	A'	2972	2929	14.84
5	A'	2256	2223	20.96
6	A'	1654	1630	22.72
7	A'	1459	1438	19.31
8	A'	1385	1365	2.73
9	A'	1311	1292	0.77
10	A'	1290	1271	1.28
11	A'	1112	1096	0.09
12	A'	1024	1009	7.37
13	A'	896	883	8.71
14	A'	553	545	0.00
15	A'	390	385	1.30
16	A'	171	168	3.53
17	A"	3021	2977	11.90
18	A"	1448	1428	9.38
19	A"	1042	1027	0.56
20	A"	959	945	40.71
21	A"	783	772	1.07
22	A"	483	476	3.79
23	A"	189	186	2.04
24	A"	164	162	0.40

Atom	x (Å)	y (Å)	z (Å)
H1	2.661	0.399	0.000
H2	2.629	-1.149	0.880
H3	2.629	-1.149	-0.880
C4	2.247	-0.613	0.000
H5	0.253	-1.574	0.000
C6	0.754	-0.606	0.000
H7	0.461	1.495	0.000
C8	0.000	0.507	0.000
N9	-2.587	0.480	0.000
C10	-1.422	0.481	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7807	1.7807	1.0944	3.1133	2.1555	2.4581	2.6634	5.2486	4.0842
H2	1.7807		1.7593	1.0985	2.5692	2.1411	3.5306	3.2296	5.5349	4.4548
H3	1.7807	1.7593		1.0985	2.5692	2.1411	3.5306	3.2296	5.5349	4.4548
C4	1.0944	1.0985	1.0985		2.2127	1.4922	2.7630	2.5107	4.9555	3.8286
H5	3.1133	2.5692	2.5692	2.2127		1.0903	3.0760	2.0969	3.5050	2.6515
C6	2.1555	2.1411	2.1411	1.4922	1.0903		2.1212	1.3448	3.5132	2.4329
H7	2.4581	3.5306	3.5306	2.7630	3.0760	2.1212		1.0898	3.2122	2.1387
C8	2.6634	3.2296	3.2296	2.5107	2.0969	1.3448	1.0898		2.5869	1.4224
N9	5.2486	5.5349	5.5349	4.9555	3.5050	3.5132	3.2122	2.5869		1.1646
C10	4.0842	4.4548	4.4548	3.8286	2.6515	2.4329	2.1387	1.4224	1.1646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.590	H1	C4	H3	108.590
H1	C4	C6	111.968	H2	C4	H3	106.406
H2	C4	C6	110.550	H3	C4	C6	110.550
C4	C6	H5	117.069	C4	C6	C8	124.421
H5	C6	C8	118.510	C6	C8	H7	120.857
C6	C8	C10	123.062	H7	C8	C10	116.080
C8	C10	N9	178.990

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

using model chemistry: B97D3/TZVP

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	0.129
2	H	0.135
3	H	0.135
4	C	-0.346
5	H	0.142
6	C	-0.063
7	H	0.148
8	C	-0.206
9	N	-0.091
10	C	0.018

	x	y	z	Total
	4.704	-0.703	0.000	4.756
CHELPG
AIM
ESP

	x	y	z
x	12.209	-1.949	0.000
y	-1.949	7.022	0.000
z	0.000	0.000	4.906

<r²>	152.143
(<r²>)^1/2	12.335

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

using model chemistry: B97D3/TZVP

States and conformations

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