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	hartrees
Energy at 0K	-210.153881
Energy at 298.15K	-210.158311
Nuclear repulsion energy	138.092498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3059	10.15
2	A'	3177	3051	3.96
3	A'	3131	3007	12.23
4	A'	3041	2920	14.06
5	A'	2345	2252	21.80
6	A'	1717	1649	20.71
7	A'	1513	1453	15.62
8	A'	1440	1383	1.11
9	A'	1345	1291	0.76
10	A'	1328	1275	0.80
11	A'	1143	1098	0.20
12	A'	1048	1006	6.00
13	A'	920	884	6.92
14	A'	560	538	0.05
15	A'	396	381	1.50
16	A'	177	170	4.20
17	A"	3090	2967	12.98
18	A"	1504	1444	8.14
19	A"	1080	1037	0.10
20	A"	995	956	33.94
21	A"	808	776	1.52
22	A"	501	481	5.72
23	A"	202	194	1.75
24	A"	174	168	0.93

Atom	x (Å)	y (Å)	z (Å)
H1	2.664	0.411	0.000
H2	2.639	-1.134	0.880
H3	2.639	-1.134	-0.880
C4	2.253	-0.603	0.000
H5	0.262	-1.570	0.000
C6	0.757	-0.600	0.000
H7	0.455	1.498	0.000
C8	0.000	0.510	0.000
N9	-2.592	0.464	0.000
C10	-1.428	0.473	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7784	1.7784	1.0942	3.1132	2.1580	2.4624	2.6656	5.2563	4.0925
H2	1.7784		1.7598	1.0979	2.5720	2.1454	3.5323	3.2313	5.5404	4.4612
H3	1.7784	1.7598		1.0979	2.5720	2.1454	3.5323	3.2313	5.5404	4.4612
C4	1.0942	1.0979	1.0979		2.2132	1.4959	2.7660	2.5127	4.9613	3.8353
H5	3.1132	2.5720	2.5720	2.2132		1.0891	3.0740	2.0956	3.5045	2.6513
C6	2.1580	2.1454	2.1454	1.4959	1.0891		2.1196	1.3428	3.5141	2.4344
H7	2.4624	3.5323	3.5323	2.7660	3.0740	2.1196		1.0882	3.2176	2.1438
C8	2.6656	3.2313	3.2313	2.5127	2.0956	1.3428	1.0882		2.5927	1.4288
N9	5.2563	5.5404	5.5404	4.9613	3.5045	3.5141	3.2176	2.5927		1.1640
C10	4.0925	4.4612	4.4612	3.8353	2.6513	2.4344	2.1438	1.4288	1.1640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.435	H1	C4	H3	108.435
H1	C4	C6	111.916	H2	C4	H3	106.532
H2	C4	C6	110.667	H3	C4	C6	110.667
C4	C6	H5	116.902	C4	C6	C8	124.451
H5	C6	C8	118.647	C6	C8	H7	121.002
C6	C8	C10	122.850	H7	C8	C10	116.148
C8	C10	N9	178.994

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	H	0.167	0.047	0.085
2	H	0.176	0.051	0.089
3	H	0.176	0.051	0.089
4	C	-0.496	-0.083	-0.229
5	H	0.164	0.095	0.100
6	C	-0.051	0.030	0.092
7	H	0.177	0.179	0.221
8	C	-0.150	-0.331	-0.417
9	N	-0.472	-0.471	-0.456
10	C	0.309	0.431	0.426

	x	y	z	Total
	4.552	-0.652	0.000	4.598
CHELPG	4.534	-0.616	0.000	4.576
AIM
ESP	4.566	-0.640	0.000	4.611

	x	y	z
x	10.771	-1.760	0.000
y	-1.760	6.179	0.000
z	0.000	0.000	3.656

<r²>	152.057
(<r²>)^1/2	12.331

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

using model chemistry: B3LYP/6-31G*

States and conformations

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