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	hartrees
Energy at 0K	-210.114004
Energy at 298.15K	-210.118426
Nuclear repulsion energy	136.936912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3074	13.53
2	A'	3184	3060	11.61
3	A'	3145	3023	16.14
4	A'	3035	2918	16.63
5	A'	2257	2169	31.71
6	A'	1699	1633	21.31
7	A'	1510	1451	25.15
8	A'	1443	1387	12.52
9	A'	1339	1287	2.13
10	A'	1325	1274	0.01
11	A'	1147	1103	0.56
12	A'	1047	1007	9.70
13	A'	919	883	9.47
14	A'	561	539	0.35
15	A'	396	381	0.88
16	A'	179	172	2.71
17	A"	3105	2985	20.57
18	A"	1502	1444	16.80
19	A"	1090	1048	0.01
20	A"	1005	966	68.98
21	A"	839	806	0.20
22	A"	496	477	2.20
23	A"	184	177	2.12
24	A"	176	169	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.682	0.405	0.000
H2	2.657	-1.141	0.882
H3	2.657	-1.141	-0.882
C4	2.272	-0.611	0.000
H5	0.273	-1.582	0.000
C6	0.766	-0.609	0.000
H7	0.457	1.498	0.000
C8	0.000	0.510	0.000
N9	-2.620	0.478	0.000
C10	-1.436	0.479	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7804	1.7804	1.0954	3.1232	2.1678	2.4792	2.6842	5.3026	4.1187
H2	1.7804		1.7643	1.0992	2.5803	2.1531	3.5475	3.2502	5.5901	4.4896
H3	1.7804	1.7643		1.0992	2.5803	2.1531	3.5475	3.2502	5.5901	4.4896
C4	1.0954	1.0992	1.0992		2.2227	1.5055	2.7822	2.5331	5.0116	3.8646
H5	3.1232	2.5803	2.5803	2.2227		1.0909	3.0857	2.1097	3.5516	2.6774
C6	2.1678	2.1531	2.1531	1.5055	1.0909		2.1301	1.3565	3.5568	2.4566
H7	2.4792	3.5475	3.5475	2.7822	3.0857	2.1301		1.0887	3.2413	2.1495
C8	2.6842	3.2502	3.2502	2.5331	2.1097	1.3565	1.0887		2.6202	1.4362
N9	5.3026	5.5901	5.5901	5.0116	3.5516	3.5568	3.2413	2.6202		1.1841
C10	4.1187	4.4896	4.4896	3.8646	2.6774	2.4566	2.1495	1.4362	1.1841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.441	H1	C4	H3	108.441
H1	C4	C6	111.951	H2	C4	H3	106.753
H2	C4	C6	110.540	H3	C4	C6	110.540
C4	C6	H5	116.865	C4	C6	C8	124.446
H5	C6	C8	118.689	C6	C8	H7	120.790
C6	C8	C10	123.181	H7	C8	C10	116.029
C8	C10	N9	178.815

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

using model chemistry: B3LYP/LANL2DZ

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	0.216
2	H	0.224
3	H	0.224
4	C	-0.669
5	H	0.235
6	C	-0.071
7	H	0.245
8	C	-0.208
9	N	-0.029
10	C	-0.166

	x	y	z	Total
	4.830	-0.735	0.000	4.885
CHELPG
AIM
ESP

	x	y	z
x	10.894	-1.930	0.000
y	-1.930	6.180	0.000
z	0.000	0.000	3.771

<r²>	154.739
(<r²>)^1/2	12.439

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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