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	hartrees
Energy at 0K	-208.885669
Energy at 298.15K	-208.890387
HF Energy	-208.885669
Nuclear repulsion energy	139.680057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3018	4.13
2	A'	3309	2993	6.01
3	A'	3244	2934	17.47
4	A'	3162	2860	18.55
5	A'	2571	2326	59.10
6	A'	1847	1671	29.43
7	A'	1601	1449	16.11
8	A'	1539	1393	1.27
9	A'	1439	1302	3.73
10	A'	1421	1286	1.44
11	A'	1217	1101	0.10
12	A'	1080	977	5.66
13	A'	972	879	4.04
14	A'	608	550	0.45
15	A'	427	386	2.25
16	A'	196	177	5.80
17	A"	3210	2904	16.30
18	A"	1595	1443	7.67
19	A"	1187	1074	3.97
20	A"	1085	982	44.19
21	A"	897	812	4.42
22	A"	549	496	5.80
23	A"	216	195	1.21
24	A"	192	174	1.22

Atom	x (Å)	y (Å)	z (Å)
H1	2.643	0.440	0.000
H2	2.622	-1.088	0.873
H3	2.622	-1.088	-0.873
C4	2.246	-0.566	0.000
H5	0.272	-1.534	0.000
C6	0.752	-0.572	0.000
H7	0.421	1.499	0.000
C8	0.000	0.512	0.000
N9	-2.565	0.410	0.000
C10	-1.437	0.443	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7599	1.7599	1.0813	3.0854	2.1444	2.4613	2.6441	5.2079	4.0798
H2	1.7599		1.7454	1.0843	2.5467	2.1275	3.5071	3.1938	5.4693	4.4254
H3	1.7599	1.7454		1.0843	2.5467	2.1275	3.5071	3.1938	5.4693	4.4254
C4	1.0813	1.0843	1.0843		2.1992	1.4942	2.7558	2.4918	4.9092	3.8189
H5	3.0854	2.5467	2.5467	2.1992		1.0757	3.0367	2.0643	3.4389	2.6133
C6	2.1444	2.1275	2.1275	1.4942	1.0757		2.0968	1.3193	3.4592	2.4128
H7	2.4613	3.5071	3.5071	2.7558	3.0367	2.0968		1.0728	3.1784	2.1369
C8	2.6441	3.1938	3.1938	2.4918	2.0643	1.3193	1.0728		2.5668	1.4384
N9	5.2079	5.4693	5.4693	4.9092	3.4389	3.4592	3.1784	2.5668		1.1285
C10	4.0798	4.4254	4.4254	3.8189	2.6133	2.4128	2.1369	1.4384	1.1285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.715	H1	C4	H3	108.715
H1	C4	C6	111.740	H2	C4	H3	107.190
H2	C4	C6	110.177	H3	C4	C6	110.177
C4	C6	H5	116.743	C4	C6	C8	124.545
H5	C6	C8	118.713	C6	C8	H7	122.117
C6	C8	C10	122.018	H7	C8	C10	115.865
C8	C10	N9	178.950

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

using model chemistry: HF/daug-cc-pVTZ

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	0.256
2	H	0.334
3	H	0.334
4	C	-0.945
5	H	0.647
6	C	0.453
7	H	0.463
8	C	-1.163
9	N	-1.262
10	C	0.881

	x	y	z	Total
	5.016	-0.646	0.000	5.058
CHELPG
AIM
ESP

	x	y	z
x	10.967	-1.614	0.000
y	-1.614	7.114	0.000
z	0.000	0.000	5.495

<r²>	150.105
(<r²>)^1/2	12.252

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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