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	hartrees
Energy at 0K	-210.081394
Energy at 298.15K	-210.085832
Nuclear repulsion energy	138.071265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3071	5.92
2	A'	3174	3063	4.76
3	A'	3145	3035	6.58
4	A'	3038	2932	11.77
5	A'	2346	2264	23.07
6	A'	1720	1660	23.89
7	A'	1451	1401	18.42
8	A'	1387	1338	1.60
9	A'	1315	1269	0.61
10	A'	1286	1241	0.88
11	A'	1135	1095	0.28
12	A'	1053	1016	8.42
13	A'	908	876	9.40
14	A'	562	543	0.00
15	A'	394	381	1.50
16	A'	175	169	3.26
17	A"	3105	2996	6.44
18	A"	1443	1392	9.26
19	A"	1052	1016	0.37
20	A"	983	948	36.88
21	A"	801	773	1.18
22	A"	500	482	4.03
23	A"	202	195	1.97
24	A"	174	168	0.44

Atom	x (Å)	y (Å)	z (Å)
H1	2.667	0.416	0.000
H2	2.635	-1.138	0.883
H3	2.635	-1.138	-0.883
C4	2.249	-0.601	0.000
H5	0.258	-1.570	0.000
C6	0.760	-0.596	0.000
H7	0.453	1.509	0.000
C8	0.000	0.512	0.000
N9	-2.592	0.457	0.000
C10	-1.427	0.471	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7880	1.7880	1.0993	3.1224	2.1591	2.4691	2.6690	5.2593	4.0946
H2	1.7880		1.7655	1.1032	2.5717	2.1418	3.5421	3.2319	5.5356	4.4572
H3	1.7880	1.7655		1.1032	2.5717	2.1418	3.5421	3.2319	5.5356	4.4572
C4	1.0993	1.1032	1.1032		2.2147	1.4892	2.7706	2.5096	4.9555	3.8293
H5	3.1224	2.5717	2.5717	2.2147		1.0959	3.0851	2.0984	3.4977	2.6471
C6	2.1591	2.1418	2.1418	1.4892	1.0959		2.1271	1.3440	3.5137	2.4336
H7	2.4691	3.5421	3.5421	2.7706	3.0851	2.1271		1.0946	3.2213	2.1472
C8	2.6690	3.2319	3.2319	2.5096	2.0984	1.3440	1.0946		2.5925	1.4275
N9	5.2593	5.5356	5.5356	4.9555	3.4977	3.5137	3.2213	2.5925		1.1650
C10	4.0946	4.4572	4.4572	3.8293	2.6471	2.4336	2.1472	1.4275	1.1650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.549	H1	C4	H3	108.549
H1	C4	C6	112.172	H2	C4	H3	106.300
H2	C4	C6	110.534	H3	C4	C6	110.534
C4	C6	H5	117.091	C4	C6	C8	124.616
H5	C6	C8	118.293	C6	C8	H7	121.110
C6	C8	C10	122.796	H7	C8	C10	116.093
C8	C10	N9	179.031

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

using model chemistry: B3PW91/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	0.052
2	H	0.074
3	H	0.074
4	C	-0.040
5	H	0.040
6	C	-0.062
7	H	0.055
8	C	-0.023
9	N	-0.141
10	C	-0.028

	x	y	z	Total
	4.523	-0.660	0.000	4.571
CHELPG
AIM
ESP

<r²>	151.814
(<r²>)^1/2	12.321

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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