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	hartrees
Energy at 0K	-208.851916
Energy at 298.15K	-208.856623
Nuclear repulsion energy	139.452824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3033	6.50
2	A'	3331	3012	10.92
3	A'	3266	2954	22.53
4	A'	3186	2881	25.02
5	A'	2584	2337	48.34
6	A'	1861	1684	27.82
7	A'	1619	1464	16.64
8	A'	1551	1403	1.57
9	A'	1446	1308	3.13
10	A'	1431	1294	0.58
11	A'	1222	1106	0.14
12	A'	1087	983	5.38
13	A'	976	883	3.58
14	A'	611	553	0.32
15	A'	427	387	1.97
16	A'	197	178	5.42
17	A"	3236	2927	26.04
18	A"	1612	1457	9.11
19	A"	1188	1074	3.77
20	A"	1088	984	46.98
21	A"	892	807	5.12
22	A"	553	500	5.99
23	A"	203	183	1.17
24	A"	192	173	0.90

Atom	x (Å)	y (Å)	z (Å)
H1	2.650	0.432	0.000
H2	2.626	-1.095	0.873
H3	2.626	-1.095	-0.873
C4	2.248	-0.573	0.000
H5	0.269	-1.539	0.000
C6	0.752	-0.575	0.000
H7	0.426	1.500	0.000
C8	0.000	0.513	0.000
N9	-2.568	0.415	0.000
C10	-1.437	0.450	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7596	1.7596	1.0826	3.0910	2.1493	2.4670	2.6515	5.2181	4.0877
H2	1.7596		1.7468	1.0853	2.5520	2.1322	3.5120	3.2005	5.4788	4.4340
H3	1.7596	1.7468		1.0853	2.5520	2.1322	3.5120	3.2005	5.4788	4.4340
C4	1.0826	1.0853	1.0853		2.2022	1.4969	2.7598	2.4968	4.9166	3.8252
H5	3.0910	2.5520	2.5520	2.2022		1.0778	3.0425	2.0691	3.4449	2.6209
C6	2.1493	2.1322	2.1322	1.4969	1.0778		2.0999	1.3220	3.4639	2.4171
H7	2.4670	3.5120	3.5120	2.7598	3.0425	2.0999		1.0751	3.1842	2.1386
C8	2.6515	3.2005	3.2005	2.4968	2.0691	1.3220	1.0751		2.5696	1.4387
N9	5.2181	5.4788	5.4788	4.9166	3.4449	3.4639	3.1842	2.5696		1.1309
C10	4.0877	4.4340	4.4340	3.8252	2.6209	2.4171	2.1386	1.4387	1.1309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.521	H1	C4	H3	108.521
H1	C4	C6	111.861	H2	C4	H3	107.174
H2	C4	C6	110.311	H3	C4	C6	110.311
C4	C6	H5	116.652	C4	C6	C8	124.576
H5	C6	C8	118.772	C6	C8	H7	121.998
C6	C8	C10	122.163	H7	C8	C10	115.838
C8	C10	N9	179.289

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.228	0.040	0.094
2	H	0.235	0.040	0.094
3	H	0.235	0.040	0.094
4	C	-0.644	-0.043	-0.253
5	H	0.243	0.116	0.121
6	C	-0.126	0.025	0.115
7	H	0.257	0.207	0.265
8	C	-0.242	-0.391	-0.509
9	N	-0.341	-0.535	-0.510
10	C	0.157	0.502	0.488

	x	y	z	Total
	4.857	-0.643	0.000	4.899
CHELPG
AIM
ESP	4.868	-0.621	0.000	4.907

	x	y	z
x	10.047	-1.690	0.000
y	-1.690	6.327	0.000
z	0.000	0.000	4.022

<r²>	150.478
(<r²>)^1/2	12.267

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

using model chemistry: HF/6-311G*

States and conformations

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