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	hartrees
Energy at 0K	-208.890356
Energy at 298.15K	-208.895084
HF Energy	-208.890356
Nuclear repulsion energy	139.690757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3026	4.25
2	A'	3311	3001	6.39
3	A'	3247	2943	17.59
4	A'	3165	2868	18.92
5	A'	2576	2335	55.06
6	A'	1849	1676	29.25
7	A'	1602	1452	16.16
8	A'	1540	1396	1.21
9	A'	1440	1305	3.57
10	A'	1423	1289	1.27
11	A'	1217	1103	0.09
12	A'	1080	979	5.65
13	A'	972	881	3.99
14	A'	610	553	0.42
15	A'	428	388	2.18
16	A'	196	178	5.70
17	A"	3213	2913	17.12
18	A"	1595	1446	7.83
19	A"	1186	1075	4.17
20	A"	1086	984	44.31
21	A"	898	814	4.39
22	A"	550	499	5.81
23	A"	215	195	1.17
24	A"	192	174	1.22

Atom	x (Å)	y (Å)	z (Å)
H1	2.635	0.437	0.000
H2	2.616	-1.090	0.872
H3	2.616	-1.090	-0.872
C4	2.239	-0.569	0.000
H5	0.259	-1.533	0.000
C6	0.747	-0.575	0.000
H7	0.433	1.491	0.000
C8	0.000	0.510	0.000
N9	-2.555	0.417	0.000
C10	-1.432	0.445	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7589	1.7589	1.0812	3.0869	2.1428	2.4419	2.6363	5.1899	4.0669
H2	1.7589		1.7445	1.0843	2.5524	2.1265	3.4918	3.1886	5.4565	4.4165
H3	1.7589	1.7445		1.0843	2.5524	2.1265	3.4918	3.1886	5.4565	4.4165
C4	1.0812	1.0843	1.0843		2.2020	1.4918	2.7392	2.4848	4.8934	3.8076
H5	3.0869	2.5524	2.5524	2.2020		1.0750	3.0291	2.0595	3.4236	2.6023
C6	2.1428	2.1265	2.1265	1.4918	1.0750		2.0899	1.3173	3.4473	2.4055
H7	2.4419	3.4918	3.4918	2.7392	3.0291	2.0899		1.0721	3.1741	2.1375
C8	2.6363	3.1886	3.1886	2.4848	2.0595	1.3173	1.0721		2.5562	1.4331
N9	5.1899	5.4565	5.4565	4.8934	3.4236	3.4473	3.1741	2.5562		1.1233
C10	4.0669	4.4165	4.4165	3.8076	2.6023	2.4055	2.1375	1.4331	1.1233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.636	H1	C4	H3	108.636
H1	C4	C6	111.787	H2	C4	H3	107.110
H2	C4	C6	110.267	H3	C4	C6	110.267
C4	C6	H5	117.238	C4	C6	C8	124.278
H5	C6	C8	118.484	C6	C8	H7	121.674
C6	C8	C10	121.941	H7	C8	C10	116.386
C8	C10	N9	178.823

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

using model chemistry: HF/Def2TZVPP

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	0.067
2	H	0.075
3	H	0.075
4	C	-0.132
5	H	0.084
6	C	0.004
7	H	0.084
8	C	-0.007
9	N	-0.136
10	C	-0.114

	x	y	z	Total
	4.991	-0.641	0.000	5.032
CHELPG
AIM
ESP

	x	y	z
x	10.693	-1.648	0.000
y	-1.648	6.804	0.000
z	0.000	0.000	4.999

<r²>	150.060
(<r²>)^1/2	12.250

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

using model chemistry: HF/Def2TZVPP

States and conformations

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