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	hartrees
Energy at 0K	-208.738885
Energy at 298.15K	-208.743607
Nuclear repulsion energy	138.376932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3058	9.95
2	A'	3370	3035	14.75
3	A'	3307	2977	25.50
4	A'	3202	2883	31.92
5	A'	2508	2258	65.28
6	A'	1850	1666	21.64
7	A'	1637	1474	22.78
8	A'	1576	1419	5.33
9	A'	1457	1312	4.33
10	A'	1451	1306	0.13
11	A'	1241	1118	0.83
12	A'	1104	994	9.13
13	A'	991	893	5.23
14	A'	616	555	0.43
15	A'	432	389	1.45
16	A'	201	181	4.16
17	A"	3274	2948	29.92
18	A"	1631	1468	14.11
19	A"	1213	1092	1.32
20	A"	1107	996	62.31
21	A"	936	842	2.49
22	A"	554	499	3.70
23	A"	196	177	1.00
24	A"	192	173	0.89

Atom	x (Å)	y (Å)	z (Å)
H1	2.662	0.416	0.000
H2	2.640	-1.110	0.874
H3	2.640	-1.110	-0.874
C4	2.262	-0.590	0.000
H5	0.280	-1.557	0.000
C6	0.759	-0.593	0.000
H7	0.436	1.488	0.000
C8	0.000	0.508	0.000
N9	-2.593	0.448	0.000
C10	-1.439	0.463	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7581	1.7581	1.0818	3.0923	2.1541	2.4714	2.6636	5.2551	4.1011
H2	1.7581		1.7478	1.0847	2.5556	2.1379	3.5175	3.2170	5.5294	4.4581
H3	1.7581	1.7478		1.0847	2.5556	2.1379	3.5175	3.2170	5.5294	4.4581
C4	1.0818	1.0847	1.0847		2.2054	1.5039	2.7669	2.5145	4.9651	3.8482
H5	3.0923	2.5556	2.5556	2.2054		1.0760	3.0490	2.0834	3.5036	2.6526
C6	2.1541	2.1379	2.1379	1.5039	1.0760		2.1060	1.3366	3.5094	2.4380
H7	2.4714	3.5175	3.5175	2.7669	3.0490	2.1060		1.0730	3.2021	2.1363
C8	2.6636	3.2170	3.2170	2.5145	2.0834	1.3366	1.0730		2.5936	1.4395
N9	5.2551	5.5294	5.5294	4.9651	3.5036	3.5094	3.2021	2.5936		1.1542
C10	4.1011	4.4581	4.4581	3.8482	2.6526	2.4380	2.1363	1.4395	1.1542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.479	H1	C4	H3	108.479
H1	C4	C6	111.794	H2	C4	H3	107.343
H2	C4	C6	110.307	H3	C4	C6	110.307
C4	C6	H5	116.500	C4	C6	C8	124.460
H5	C6	C8	119.040	C6	C8	H7	121.474
C6	C8	C10	122.813	H7	C8	C10	115.713
C8	C10	N9	178.992

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

using model chemistry: HF/SDD

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	0.193
2	H	0.205
3	H	0.205
4	C	-0.605
5	H	0.209
6	C	-0.022
7	H	0.232
8	C	-0.228
9	N	-0.085
10	C	-0.104

	x	y	z	Total
	5.017	-0.774	0.000	5.076
CHELPG
AIM
ESP

	x	y	z
x	9.971	-1.894	0.000
y	-1.894	6.203	0.000
z	0.000	0.000	3.692

<r²>	153.001
(<r²>)^1/2	12.369

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

using model chemistry: HF/SDD

States and conformations

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