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	hartrees
Energy at 0K	-207.645645
Energy at 298.15K	-207.650461
Nuclear repulsion energy	139.414269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3030	4.80
2	A'	3338	3013	5.12
3	A'	3275	2956	11.27
4	A'	3197	2885	12.90
5	A'	2582	2330	27.13
6	A'	1859	1678	17.64
7	A'	1655	1494	17.56
8	A'	1583	1429	5.06
9	A'	1480	1336	1.41
10	A'	1468	1325	0.52
11	A'	1235	1115	2.04
12	A'	1074	969	4.97
13	A'	991	895	5.68
14	A'	643	581	0.07
15	A'	449	405	1.74
16	A'	212	191	3.72
17	A"	3244	2928	13.09
18	A"	1651	1490	11.92
19	A"	1225	1105	0.00
20	A"	1120	1011	68.09
21	A"	965	871	2.08
22	A"	608	548	3.61
23	A"	201	182	0.80
24	A"	187	169	0.76

Atom	x (Å)	y (Å)	z (Å)
H1	2.640	0.419	0.000
H2	2.622	-1.108	0.875
H3	2.622	-1.108	-0.875
C4	2.245	-0.588	0.000
H5	0.263	-1.554	0.000
C6	0.741	-0.591	0.000
H7	0.445	1.479	0.000
C8	0.000	0.502	0.000
N9	-2.566	0.446	0.000
C10	-1.425	0.469	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7605	1.7605	1.0823	3.0895	2.1510	2.4370	2.6410	5.2054	4.0650
H2	1.7605		1.7509	1.0852	2.5552	2.1377	3.4921	3.1986	5.4853	4.4303
H3	1.7605	1.7509		1.0852	2.5552	2.1377	3.4921	3.1986	5.4853	4.4303
C4	1.0823	1.0852	1.0852		2.2053	1.5044	2.7413	2.4962	4.9210	3.8197
H5	3.0895	2.5552	2.5552	2.2053		1.0751	3.0384	2.0730	3.4644	2.6349
C6	2.1510	2.1377	2.1377	1.5044	1.0751		2.0911	1.3208	3.4655	2.4116
H7	2.4370	3.4921	3.4921	2.7413	3.0384	2.0911		1.0732	3.1826	2.1251
C8	2.6410	3.1986	3.1986	2.4962	2.0730	1.3208	1.0732		2.5662	1.4254
N9	5.2054	5.4853	5.4853	4.9210	3.4644	3.4655	3.1826	2.5662		1.1408
C10	4.0650	4.4303	4.4303	3.8197	2.6349	2.4116	2.1251	1.4254	1.1408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.629	H1	C4	H3	108.629
H1	C4	C6	111.476	H2	C4	H3	107.549
H2	C4	C6	110.225	H3	C4	C6	110.225
C4	C6	H5	116.516	C4	C6	C8	124.016
H5	C6	C8	119.468	C6	C8	H7	121.382
C6	C8	C10	122.800	H7	C8	C10	115.818
C8	C10	N9	179.820

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

using model chemistry: HF/3-21G*

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
1	H	0.225	0.069
2	H	0.235	0.060
3	H	0.235	0.060
4	C	-0.634	-0.124
5	H	0.259	0.121
6	C	-0.163	0.051
7	H	0.276	0.231
8	C	-0.208	-0.501
9	N	-0.512	-0.532
10	C	0.286	0.565

	x	y	z	Total
	4.580	-0.682	0.000	4.630
CHELPG	4.564	-0.636	0.000	4.608
AIM
ESP

	x	y	z
x	9.216	-1.698	0.000
y	-1.698	5.741	0.000
z	0.000	0.000	3.012

<r²>	150.372
(<r²>)^1/2	12.263

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

using model chemistry: HF/3-21G*

States and conformations

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