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	hartrees
Energy at 0K	-210.037061
Energy at 298.15K	-210.041548
Nuclear repulsion energy	138.102727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3050	8.76
2	A'	3210	3039	6.90
3	A'	3171	3001	10.24
4	A'	3065	2901	13.96
5	A'	2328	2204	30.61
6	A'	1742	1649	20.92
7	A'	1535	1453	20.74
8	A'	1470	1392	8.51
9	A'	1374	1300	1.31
10	A'	1360	1287	0.06
11	A'	1173	1110	0.51
12	A'	1075	1018	8.06
13	A'	943	892	8.55
14	A'	570	540	0.09
15	A'	402	381	1.14
16	A'	179	169	3.37
17	A"	3132	2965	11.43
18	A"	1527	1445	14.42
19	A"	1112	1053	0.21
20	A"	1018	964	55.96
21	A"	854	808	0.57
22	A"	496	470	3.59
23	A"	193	182	2.02
24	A"	175	166	0.45

Atom	x (Å)	y (Å)	z (Å)
H1	2.655	0.407	0.000
H2	2.638	-1.133	0.879
H3	2.638	-1.133	-0.879
C4	2.248	-0.607	0.000
H5	0.266	-1.578	0.000
C6	0.757	-0.607	0.000
H7	0.462	1.486	0.000
C8	0.000	0.503	0.000
N9	-2.594	0.476	0.000
C10	-1.422	0.481	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7735	1.7735	1.0922	3.1062	2.1523	2.4444	2.6570	5.2500	4.0776
H2	1.7735		1.7576	1.0959	2.5681	2.1414	3.5168	3.2262	5.5439	4.4559
H3	1.7735	1.7576		1.0959	2.5681	2.1414	3.5168	3.2262	5.5439	4.4559
C4	1.0922	1.0959	1.0959		2.2077	1.4915	2.7517	2.5076	4.9623	3.8278
H5	3.1062	2.5681	2.5681	2.2077		1.0876	3.0704	2.0982	3.5211	2.6617
C6	2.1523	2.1414	2.1414	1.4915	1.0876		2.1144	1.3442	3.5220	2.4352
H7	2.4444	3.5168	3.5168	2.7517	3.0704	2.1144		1.0861	3.2190	2.1355
C8	2.6570	3.2262	3.2262	2.5076	2.0982	1.3442	1.0861		2.5944	1.4219
N9	5.2500	5.5439	5.5439	4.9623	3.5211	3.5220	3.2190	2.5944		1.1726
C10	4.0776	4.4559	4.4559	3.8278	2.6617	2.4352	2.1355	1.4219	1.1726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.285	H1	C4	H3	108.285
H1	C4	C6	111.891	H2	C4	H3	106.618
H2	C4	C6	110.784	H3	C4	C6	110.784
C4	C6	H5	116.870	C4	C6	C8	124.245
H5	C6	C8	118.885	C6	C8	H7	120.551
C6	C8	C10	123.350	H7	C8	C10	116.099
C8	C10	N9	179.302

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

using model chemistry: mPW1PW91/6-31G

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	0.186
2	H	0.197
3	H	0.197
4	C	-0.554
5	H	0.195
6	C	-0.078
7	H	0.213
8	C	-0.119
9	N	-0.302
10	C	0.065

	x	y	z	Total
	4.678	-0.707	0.000	4.732
CHELPG
AIM
ESP

	x	y	z
x	10.628	-1.817	0.000
y	-1.817	6.071	0.000
z	0.000	0.000	3.453

<r²>	152.101
(<r²>)^1/2	12.333

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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