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	hartrees
Energy at 0K	-35.463731
Energy at 298.15K	-35.468077
Nuclear repulsion energy	71.266800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3073	6.14
2	A'	3171	3062	11.98
3	A'	3132	3024	18.66
4	A'	3040	2936	19.18
5	A'	2320	2240	36.44
6	A'	1702	1644	20.11
7	A'	1485	1434	18.78
8	A'	1413	1364	1.33
9	A'	1317	1272	0.74
10	A'	1290	1246	0.97
11	A'	1128	1090	0.09
12	A'	1032	997	7.33
13	A'	904	873	8.18
14	A'	546	527	0.12
15	A'	385	372	1.13
16	A'	173	167	3.12
17	A"	3094	2988	23.65
18	A"	1477	1426	12.34
19	A"	1066	1029	4.85
20	A"	999	964	61.83
21	A"	809	782	0.89
22	A"	482	466	3.01
23	A"	192	186	1.67
24	A"	169	163	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	2.642	0.092	0.000
H2	2.421	-1.451	0.888
H3	2.421	-1.451	-0.888
C4	2.108	-0.871	0.000
H5	-0.026	-1.572	0.000
C6	0.606	-0.675	0.000
H7	0.582	1.477	0.000
C8	0.000	0.550	0.000
N9	-2.622	0.824	0.000
C10	-1.446	0.693	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7938	1.7938	1.1015	3.1437	2.1759	2.4821	2.6810	5.3138	4.1318
H2	1.7938		1.7757	1.1056	2.6057	2.1645	3.5700	3.2641	5.6025	4.5099
H3	1.7938	1.7757		1.1056	2.6057	2.1645	3.5700	3.2641	5.6025	4.5099
C4	1.1015	1.1056	1.1056		2.2454	1.5148	2.8007	2.5423	5.0238	3.8829
H5	3.1437	2.6057	2.6057	2.2454		1.0962	3.1090	2.1221	3.5320	2.6731
C6	2.1759	2.1645	2.1645	1.5148	1.0962		2.1531	1.3673	3.5583	2.4663
H7	2.4821	3.5700	3.5700	2.8007	3.1090	2.1531		1.0947	3.2697	2.1748
C8	2.6810	3.2641	3.2641	2.5423	2.1221	1.3673	1.0947		2.6358	1.4533
N9	5.3138	5.6025	5.6025	5.0238	3.5320	3.5583	3.2697	2.6358		1.1825
C10	4.1318	4.5099	4.5099	3.8829	2.6731	2.4663	2.1748	1.4533	1.1825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.729	H1	C4	H3	108.729
H1	C4	C6	111.569	H2	C4	H3	106.849
H2	C4	C6	110.412	H3	C4	C6	110.412
C4	C6	H5	117.739	C4	C6	C8	123.716
H5	C6	C8	118.545	C6	C8	H7	121.587
C6	C8	C10	121.916	H7	C8	C10	116.497
C8	C10	N9	179.281

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

using model chemistry: B3LYP/CEP-31G*

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	0.190
2	H	0.164
3	H	0.164
4	C	-0.479
5	H	0.316
6	C	-0.209
7	H	0.318
8	C	-0.200
9	N	0.366
10	C	-0.630

	x	y	z	Total
	4.680	-1.319	0.000	4.862
CHELPG
AIM
ESP

	x	y	z
x	10.804	-2.566	0.000
y	-2.566	7.012	0.000
z	0.000	0.000	4.123

<r²>	122.900
(<r²>)^1/2	11.086

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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