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	hartrees
Energy at 0K	-209.985239
Energy at 298.15K	-209.989717
HF Energy	-209.985239
Nuclear repulsion energy	139.094860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3059	5.93
2	A'	3174	3050	3.29
3	A'	3136	3014	8.69
4	A'	3041	2923	9.07
5	A'	2359	2267	26.56
6	A'	1722	1655	26.01
7	A'	1477	1419	19.59
8	A'	1406	1351	3.40
9	A'	1333	1281	1.17
10	A'	1309	1258	0.92
11	A'	1142	1098	0.12
12	A'	1054	1013	7.14
13	A'	913	877	8.87
14	A'	569	547	0.06
15	A'	398	382	1.63
16	A'	175	169	4.09
17	A"	3096	2976	6.83
18	A"	1467	1410	9.33
19	A"	1070	1028	1.03
20	A"	993	954	41.94
21	A"	816	784	1.28
22	A"	503	483	4.53
23	A"	203	195	1.69
24	A"	175	168	0.65

Atom	x (Å)	y (Å)	z (Å)
H1	2.608	0.325	0.000
H2	2.548	-1.203	0.881
H3	2.548	-1.203	-0.881
C4	2.180	-0.678	0.000
H5	0.181	-1.549	0.000
C6	0.709	-0.632	0.000
H7	0.521	1.434	0.000
C8	0.000	0.510	0.000
N9	-2.513	0.548	0.000
C10	-1.358	0.526	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7650	1.7650	1.0907	3.0667	2.1263	2.3628	2.6145	5.1258	3.9714
H2	1.7650		1.7614	1.0893	2.5489	2.1169	3.4401	3.1940	5.4269	4.3615
H3	1.7650	1.7614		1.0893	2.5489	2.1169	3.4401	3.1940	5.4269	4.3615
C4	1.0907	1.0893	1.0893		2.1807	1.4714	2.6851	2.4828	4.8504	3.7376
H5	3.0667	2.5489	2.5489	2.1807		1.0587	3.0023	2.0676	3.4140	2.5841
C6	2.1263	2.1169	2.1169	1.4714	1.0587		2.0740	1.3445	3.4314	2.3698
H7	2.3628	3.4401	3.4401	2.6851	3.0023	2.0740		1.0602	3.1609	2.0871
C8	2.6145	3.1940	3.1940	2.4828	2.0676	1.3445	1.0602		2.5133	1.3584
N9	5.1258	5.4269	5.4269	4.8504	3.4140	3.4314	3.1609	2.5133		1.1549
C10	3.9714	4.3615	4.3615	3.7376	2.5841	2.3698	2.0871	1.3584	1.1549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.120	H1	C4	H3	108.120
H1	C4	C6	111.311	H2	C4	H3	107.898
H2	C4	C6	110.635	H3	C4	C6	110.635
C4	C6	H5	118.142	C4	C6	C8	123.632
H5	C6	C8	118.226	C6	C8	H7	118.717
C6	C8	C10	122.510	H7	C8	C10	118.773
C8	C10	N9	179.604

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

using model chemistry: HSEh1PBE/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	0.101
2	H	0.113
3	H	0.113
4	C	-0.258
5	H	0.138
6	C	-0.083
7	H	0.143
8	C	-0.124
9	N	-0.097
10	C	-0.046

	x	y	z	Total
	4.720	-0.673	0.000	4.768
CHELPG
AIM
ESP

	x	y	z
x	11.567	-1.755	0.000
y	-1.755	6.922	0.000
z	0.000	0.000	4.824

<r²>	150.323
(<r²>)^1/2	12.261

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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