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	hartrees
Energy at 0K	-210.119326
Energy at 298.15K	-210.123783
Nuclear repulsion energy	138.374931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3066	5.91
2	A'	3190	3057	4.52
3	A'	3158	3026	8.53
4	A'	3051	2924	10.97
5	A'	2353	2255	32.37
6	A'	1728	1656	26.20
7	A'	1461	1400	18.84
8	A'	1392	1334	2.78
9	A'	1329	1274	1.23
10	A'	1305	1250	1.29
11	A'	1143	1095	0.18
12	A'	1058	1014	7.34
13	A'	911	873	8.68
14	A'	564	540	0.04
15	A'	396	380	1.67
16	A'	175	168	4.28
17	A"	3117	2987	7.03
18	A"	1449	1389	9.01
19	A"	1059	1015	1.71
20	A"	984	943	41.05
21	A"	809	775	1.11
22	A"	495	475	4.02
23	A"	201	193	1.65
24	A"	174	167	0.68

Atom	x (Å)	y (Å)	z (Å)
H1	2.654	0.423	0.000
H2	2.630	-1.127	0.881
H3	2.630	-1.127	-0.881
C4	2.247	-0.594	0.000
H5	0.263	-1.569	0.000
C6	0.759	-0.595	0.000
H7	0.450	1.504	0.000
C8	0.000	0.510	0.000
N9	-2.587	0.453	0.000
C10	-1.426	0.466	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7836	1.7836	1.0954	3.1123	2.1511	2.4551	2.6554	5.2414	4.0798
H2	1.7836		1.7617	1.0991	2.5644	2.1352	3.5295	3.2211	5.5225	4.4458
H3	1.7836	1.7617		1.0991	2.5644	2.1352	3.5295	3.2211	5.5225	4.4458
C4	1.0954	1.0991	1.0991		2.2109	1.4874	2.7624	2.5032	4.9462	3.8223
H5	3.1123	2.5644	2.5644	2.2109		1.0928	3.0787	2.0952	3.4945	2.6439
C6	2.1511	2.1352	2.1352	1.4874	1.0928		2.1224	1.3411	3.5073	2.4292
H7	2.4551	3.5295	3.5295	2.7624	3.0787	2.1224		1.0912	3.2136	2.1435
C8	2.6554	3.2211	3.2211	2.5032	2.0952	1.3411	1.0912		2.5879	1.4263
N9	5.2414	5.5225	5.5225	4.9462	3.4945	3.5073	3.2136	2.5879		1.1617
C10	4.0798	4.4458	4.4458	3.8223	2.6439	2.4292	2.1435	1.4263	1.1617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.740	H1	C4	H3	108.740
H1	C4	C6	111.893	H2	C4	H3	106.536
H2	C4	C6	110.382	H3	C4	C6	110.382
C4	C6	H5	117.112	C4	C6	C8	124.421
H5	C6	C8	118.467	C6	C8	H7	121.175
C6	C8	C10	122.727	H7	C8	C10	116.098
C8	C10	N9	178.852

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

using model chemistry: mPW1PW91/aug-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	-0.176
2	H	0.028
3	H	0.028
4	C	0.228
5	H	-0.534
6	C	0.501
7	H	-0.604
8	C	1.419
9	N	-0.234
10	C	-0.656

	x	y	z	Total
	4.841	-0.675	0.000	4.888
CHELPG
AIM
ESP

	x	y	z
x	12.256	-1.765	0.000
y	-1.765	7.394	0.000
z	0.000	0.000	5.669

<r²>	151.731
(<r²>)^1/2	12.318

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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