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	hartrees
Energy at 0K	-210.088546
Energy at 298.15K	-210.092972
HF Energy	-210.088546
Nuclear repulsion energy	138.351057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3072	4.11
2	A'	3208	3056	6.61
3	A'	3163	3013	11.43
4	A'	3064	2919	14.07
5	A'	2378	2266	34.61
6	A'	1744	1661	24.53
7	A'	1498	1427	20.29
8	A'	1428	1360	3.52
9	A'	1350	1286	1.72
10	A'	1327	1264	0.57
11	A'	1144	1090	0.03
12	A'	1049	1000	6.93
13	A'	921	877	7.46
14	A'	563	536	0.02
15	A'	400	381	1.31
16	A'	176	168	4.37
17	A"	3133	2985	8.43
18	A"	1482	1412	11.38
19	A"	1077	1026	0.91
20	A"	986	939	49.71
21	A"	808	769	2.34
22	A"	496	473	4.27
23	A"	181	172	1.08
24	A"	171	163	1.14

Atom	x (Å)	y (Å)	z (Å)
H1	2.651	0.440	0.000
H2	2.638	-1.103	0.880
H3	2.638	-1.103	-0.880
C4	2.252	-0.578	0.000
H5	0.267	-1.560	0.000
C6	0.758	-0.589	0.000
H7	0.444	1.506	0.000
C8	0.000	0.514	0.000
N9	-2.589	0.427	0.000
C10	-1.430	0.457	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7762	1.7762	1.0930	3.1116	2.1542	2.4517	2.6524	5.2402	4.0811
H2	1.7762		1.7601	1.0952	2.5698	2.1381	3.5210	3.2171	5.5169	4.4447
H3	1.7762	1.7601		1.0952	2.5698	2.1381	3.5210	3.2171	5.5169	4.4447
C4	1.0930	1.0952	1.0952		2.2146	1.4937	2.7592	2.5030	4.9442	3.8245
H5	3.1116	2.5698	2.5698	2.2146		1.0881	3.0710	2.0912	3.4790	2.6357
C6	2.1542	2.1381	2.1381	1.4937	1.0881		2.1185	1.3388	3.4981	2.4253
H7	2.4517	3.5210	3.5210	2.7592	3.0710	2.1185		1.0865	3.2189	2.1472
C8	2.6524	3.2171	3.2171	2.5030	2.0912	1.3388	1.0865		2.5904	1.4309
N9	5.2402	5.5169	5.5169	4.9442	3.4790	3.4981	3.2189	2.5904		1.1595
C10	4.0811	4.4447	4.4447	3.8245	2.6357	2.4253	2.1472	1.4309	1.1595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.532	H1	C4	H3	108.532
H1	C4	C6	111.846	H2	C4	H3	106.949
H2	C4	C6	110.414	H3	C4	C6	110.414
C4	C6	H5	117.264	C4	C6	C8	124.085
H5	C6	C8	118.651	C6	C8	H7	121.388
C6	C8	C10	122.215	H7	C8	C10	116.398
C8	C10	N9	179.197

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.172
2	H	0.183
3	H	0.183
4	C	-0.596
5	H	0.182
6	C	0.024
7	H	0.189
8	C	0.350
9	N	-0.457
10	C	-0.230

	x	y	z	Total
	4.865	-0.640	0.000	4.907
CHELPG
AIM
ESP

	x	y	z
x	11.577	-1.749	0.000
y	-1.749	6.856	0.000
z	0.000	0.000	4.960

<r²>	151.830
(<r²>)^1/2	12.322

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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