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	hartrees
Energy at 0K	-208.720057
Energy at 298.15K	-208.724778
Nuclear repulsion energy	139.018970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3043	6.17
2	A'	3344	3019	9.34
3	A'	3280	2961	16.47
4	A'	3189	2880	21.50
5	A'	2544	2297	55.07
6	A'	1872	1691	21.98
7	A'	1644	1484	17.56
8	A'	1589	1435	3.67
9	A'	1476	1332	2.87
10	A'	1466	1324	0.08
11	A'	1250	1128	0.81
12	A'	1110	1002	7.17
13	A'	1001	904	5.08
14	A'	614	554	0.16
15	A'	433	391	1.62
16	A'	198	179	4.74
17	A"	3248	2932	19.14
18	A"	1636	1477	12.63
19	A"	1224	1105	0.54
20	A"	1117	1008	63.57
21	A"	948	856	2.11
22	A"	536	484	4.01
23	A"	195	176	1.38
24	A"	192	173	1.01

Atom	x (Å)	y (Å)	z (Å)
H1	2.649	0.415	0.000
H2	2.630	-1.109	0.873
H3	2.630	-1.109	-0.873
C4	2.248	-0.590	0.000
H5	0.272	-1.555	0.000
C6	0.752	-0.591	0.000
H7	0.441	1.483	0.000
C8	0.000	0.504	0.000
N9	-2.578	0.447	0.000
C10	-1.430	0.468	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7565	1.7565	1.0820	3.0869	2.1476	2.4534	2.6507	5.2272	4.0792
H2	1.7565		1.7457	1.0849	2.5534	2.1349	3.5037	3.2066	5.5053	4.4418
H3	1.7565	1.7457		1.0849	2.5534	2.1349	3.5037	3.2066	5.5053	4.4418
C4	1.0820	1.0849	1.0849		2.1990	1.4965	2.7507	2.5005	4.9365	3.8271
H5	3.0869	2.5534	2.5534	2.1990		1.0763	3.0425	2.0767	3.4830	2.6431
C6	2.1476	2.1349	2.1349	1.4965	1.0763		2.0976	1.3286	3.4880	2.4249
H7	2.4534	3.5037	3.5037	2.7507	3.0425	2.0976		1.0736	3.1913	2.1282
C8	2.6507	3.2066	3.2066	2.5005	2.0767	1.3286	1.0736		2.5785	1.4301
N9	5.2272	5.5053	5.5053	4.9365	3.4830	3.4880	3.1913	2.5785		1.1484
C10	4.0792	4.4418	4.4418	3.8271	2.6431	2.4249	2.1282	1.4301	1.1484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.306	H1	C4	H3	108.306
H1	C4	C6	111.788	H2	C4	H3	107.130
H2	C4	C6	110.578	H3	C4	C6	110.578
C4	C6	H5	116.507	C4	C6	C8	124.426
H5	C6	C8	119.067	C6	C8	H7	121.302
C6	C8	C10	123.003	H7	C8	C10	115.694
C8	C10	N9	179.545

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

using model chemistry: HF/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	CHELPG
1	H	0.179	0.044
2	H	0.186	0.039
3	H	0.186	0.039
4	C	-0.511	-0.045
5	H	0.214	0.105
6	C	-0.095	0.055
7	H	0.233	0.207
8	C	-0.121	-0.455
9	N	-0.309	-0.571
10	C	0.038	0.583

	x	y	z	Total
	4.908	-0.727	0.000	4.962
CHELPG	4.881	-0.684	0.000	4.929
AIM
ESP

	x	y	z
x	9.883	-1.816	0.000
y	-1.816	6.063	0.000
z	0.000	0.000	3.359

<r²>	151.431
(<r²>)^1/2	12.306

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

using model chemistry: HF/6-31G

States and conformations

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