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	hartrees
Energy at 0K	-207.808729
Energy at 298.15K	-207.813262
Nuclear repulsion energy	138.526043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3052	6.54
2	A'	3085	3034	1.02
3	A'	3068	3018	3.47
4	A'	2973	2924	2.68
5	A'	2289	2251	11.88
6	A'	1686	1658	20.54
7	A'	1480	1456	26.95
8	A'	1398	1375	21.17
9	A'	1317	1296	0.88
10	A'	1300	1279	0.09
11	A'	1134	1115	1.03
12	A'	1062	1044	9.53
13	A'	915	900	14.49
14	A'	593	583	0.07
15	A'	410	404	1.32
16	A'	186	183	2.05
17	A"	3030	2981	2.54
18	A"	1471	1447	17.00
19	A"	1060	1042	4.48
20	A"	962	946	59.00
21	A"	828	814	0.74
22	A"	556	547	3.36
23	A"	200	197	2.28
24	A"	176	173	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	2.629	0.416	0.000
H2	2.624	-1.144	0.888
H3	2.624	-1.144	-0.888
C4	2.229	-0.613	0.000
H5	0.245	-1.594	0.000
C6	0.747	-0.617	0.000
H7	0.490	1.481	0.000
C8	0.000	0.497	0.000
N9	-2.577	0.491	0.000
C10	-1.404	0.491	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7945	1.7945	1.1035	3.1184	2.1467	2.3899	2.6305	5.2071	4.0344
H2	1.7945		1.7750	1.1072	2.5789	2.1417	3.4974	3.2196	5.5239	4.4371
H3	1.7945	1.7750		1.1072	2.5789	2.1417	3.4974	3.2196	5.5239	4.4371
C4	1.1035	1.1072	1.1072		2.2137	1.4817	2.7217	2.4900	4.9314	3.7974
H5	3.1184	2.5789	2.5789	2.2137		1.0985	3.0844	2.1053	3.5085	2.6581
C6	2.1467	2.1417	2.1417	1.4817	1.0985		2.1137	1.3418	3.5044	2.4203
H7	2.3899	3.4974	3.4974	2.7217	3.0844	2.1137		1.0987	3.2229	2.1373
C8	2.6305	3.2196	3.2196	2.4900	2.1053	1.3418	1.0987		2.5774	1.4045
N9	5.2071	5.5239	5.5239	4.9314	3.5085	3.5044	3.2229	2.5774		1.1729
C10	4.0344	4.4371	4.4371	3.7974	2.6581	2.4203	2.1373	1.4045	1.1729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.535	H1	C4	H3	108.535
H1	C4	C6	111.438	H2	C4	H3	106.559
H2	C4	C6	110.804	H3	C4	C6	110.804
C4	C6	H5	117.407	C4	C6	C8	123.673
H5	C6	C8	118.920	C6	C8	H7	119.684
C6	C8	C10	123.585	H7	C8	C10	116.730
C8	C10	N9	179.740

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

using model chemistry: LSDA/3-21G

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	0.233
2	H	0.250
3	H	0.250
4	C	-0.692
5	H	0.235
6	C	-0.134
7	H	0.251
8	C	-0.200
9	N	-0.443
10	C	0.250

	x	y	z	Total
	4.350	-0.718	0.000	4.409
CHELPG
AIM
ESP

	x	y	z
x	10.407	-1.766	0.000
y	-1.766	5.858	0.000
z	0.000	0.000	3.169

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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