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	hartrees
Energy at 0K	-209.387905
Energy at 298.15K	-209.392459
HF Energy	-208.809122
Nuclear repulsion energy	138.787532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3062	3.38
2	A'	3294	3042	7.14
3	A'	3251	3003	11.49
4	A'	3159	2918	13.06
5	A'	2482	2293	19.54
6	A'	1829	1689	14.75
7	A'	1581	1460	13.84
8	A'	1514	1399	1.83
9	A'	1407	1300	0.97
10	A'	1389	1283	0.34
11	A'	1197	1106	0.21
12	A'	1086	1003	4.84
13	A'	962	889	4.89
14	A'	585	541	0.17
15	A'	412	381	1.59
16	A'	186	172	5.13
17	A"	3225	2979	12.47
18	A"	1570	1450	8.71
19	A"	1144	1057	1.10
20	A"	1045	965	42.64
21	A"	850	785	2.48
22	A"	511	472	6.20
23	A"	196	181	1.43
24	A"	183	169	1.12

Atom	x (Å)	y (Å)	z (Å)
H1	2.641	0.459	0.000
H2	2.642	-1.076	0.877
H3	2.642	-1.076	-0.877
C4	2.254	-0.557	0.000
H5	0.281	-1.547	0.000
C6	0.760	-0.575	0.000
H7	0.427	1.509	0.000
C8	0.000	0.516	0.000
N9	-2.587	0.397	0.000
C10	-1.435	0.442	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7679	1.7679	1.0878	3.0972	2.1467	2.4502	2.6417	5.2282	4.0757
H2	1.7679		1.7544	1.0902	2.5619	2.1355	3.5148	3.2064	5.5022	4.4373
H3	1.7679	1.7544		1.0902	2.5619	2.1355	3.5148	3.2064	5.5022	4.4373
C4	1.0878	1.0902	1.0902		2.2069	1.4939	2.7579	2.4964	4.9338	3.8216
H5	3.0972	2.5619	2.5619	2.2069		1.0830	3.0588	2.0816	3.4643	2.6266
C6	2.1467	2.1355	2.1355	1.4939	1.0830		2.1105	1.3298	3.4851	2.4191
H7	2.4502	3.5148	3.5148	2.7579	3.0588	2.1105		1.0807	3.2125	2.1455
C8	2.6417	3.2064	3.2064	2.4964	2.0816	1.3298	1.0807		2.5896	1.4365
N9	5.2282	5.5022	5.5022	4.9338	3.4643	3.4851	3.2125	2.5896		1.1531
C10	4.0757	4.4373	4.4373	3.8216	2.6266	2.4191	2.1455	1.4365	1.1531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.527	H1	C4	H3	108.527
H1	C4	C6	111.535	H2	C4	H3	107.148
H2	C4	C6	110.484	H3	C4	C6	110.484
C4	C6	H5	116.934	C4	C6	C8	124.172
H5	C6	C8	118.894	C6	C8	H7	121.867
C6	C8	C10	121.915	H7	C8	C10	116.217
C8	C10	N9	179.321

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

using model chemistry: CID/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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All results from a given calculation for C4H5N ((E)-2-Butenenitrile)

using model chemistry: CID/6-31G*

States and conformations

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