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	hartrees
Energy at 0K	-210.030645
Energy at 298.15K	-210.024075
HF Energy	-210.168384
Nuclear repulsion energy	138.464681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3061	9.47
2	A'	3164	3053	2.22
3	A'	3119	3010	10.46
4	A'	3027	2921	12.21
5	A'	2340	2258	21.01
6	A'	1705	1645	22.30
7	A'	1483	1431	14.86
8	A'	1409	1360	0.86
9	A'	1334	1287	0.58
10	A'	1311	1265	1.11
11	A'	1132	1092	0.12
12	A'	1042	1005	6.43
13	A'	908	876	6.77
14	A'	565	545	0.14
15	A'	397	383	1.73
16	A'	177	170	4.45
17	A"	3077	2970	9.92
18	A"	1474	1423	6.60
19	A"	1072	1034	0.65
20	A"	999	964	28.17
21	A"	817	788	1.04
22	A"	508	491	5.15
23	A"	204	197	1.62
24	A"	176	170	1.08

Atom	x (Å)	y (Å)	z (Å)
H1	2.662	0.398	0.000
H2	2.628	-1.146	0.878
H3	2.628	-1.146	-0.878
C4	2.246	-0.612	0.000
H5	0.255	-1.569	0.000
C6	0.752	-0.602	0.000
H7	0.457	1.491	0.000
C8	0.000	0.505	0.000
N9	-2.582	0.479	0.000
C10	-1.424	0.478	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7773	1.7773	1.0929	3.1085	2.1554	2.4609	2.6639	5.2446	4.0862
H2	1.7773		1.7565	1.0967	2.5655	2.1417	3.5275	3.2259	5.5281	4.4529
H3	1.7773	1.7565		1.0967	2.5655	2.1417	3.5275	3.2259	5.5281	4.4529
C4	1.0929	1.0967	1.0967		2.2086	1.4935	2.7613	2.5084	4.9496	3.8280
H5	3.1085	2.5655	2.5655	2.2086		1.0877	3.0668	2.0898	3.4989	2.6475
C6	2.1554	2.1417	2.1417	1.4935	1.0877		2.1136	1.3383	3.5051	2.4292
H7	2.4609	3.5275	3.5275	2.7613	3.0668	2.1136		1.0867	3.2033	2.1360
C8	2.6639	3.2259	3.2259	2.5084	2.0898	1.3383	1.0867		2.5824	1.4239
N9	5.2446	5.5281	5.5281	4.9496	3.4989	3.5051	3.2033	2.5824		1.1586
C10	4.0862	4.4529	4.4529	3.8280	2.6475	2.4292	2.1360	1.4239	1.1586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.584	H1	C4	H3	108.584
H1	C4	C6	111.759	H2	C4	H3	106.740
H2	C4	C6	110.507	H3	C4	C6	110.507
C4	C6	H5	116.559	C4	C6	C8	124.587
H5	C6	C8	118.854	C6	C8	H7	121.649
C6	C8	C10	122.662	H7	C8	C10	115.690
C8	C10	N9	179.001

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

using model chemistry: G4

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	0.133
2	H	0.146
3	H	0.146
4	C	-0.433
5	H	0.123
6	C	-0.001
7	H	0.132
8	C	-0.180
9	N	-0.326
10	C	0.260

	x	y	z	Total
	4.553	-0.667	0.000	4.602
CHELPG
AIM
ESP

<r²>	151.415
(<r²>)^1/2	12.305

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

using model chemistry: G4

States and conformations

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