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	hartrees
Energy at 0K	-210.068290
Energy at 298.15K	-210.072838
Nuclear repulsion energy	141.554533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3075	4.67
2	A	3186	3048	10.19
3	A	3159	3023	1.91
4	A	3052	2920	9.31
5	A	2350	2248	17.62
6	A	1715	1641	16.40
7	A	1504	1439	16.78
8	A	1447	1384	6.68
9	A	1412	1350	2.89
10	A	1271	1216	0.37
11	A	1134	1085	0.41
12	A	981	938	15.09
13	A	919	879	2.09
14	A	669	640	2.03
15	A	398	381	0.15
16	A	159	152	4.65
17	A	3110	2975	9.90
18	A	1502	1437	9.92
19	A	1073	1027	0.03
20	A	988	945	0.59
21	A	756	723	41.06
22	A	536	513	2.08
23	A	291	278	3.36
24	A	156	149	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.221	0.250	0.000
N2	-2.226	-0.338	0.000
C3	0.000	0.989	0.000
H4	-0.099	2.071	0.000
C5	1.212	0.408	0.000
H6	2.077	1.070	0.000
C7	1.488	-1.057	0.000
H8	0.569	-1.649	0.000
H9	2.083	-1.334	0.880
H10	2.083	-1.334	-0.880

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1644	1.4269	2.1387	2.4376	3.3982	3.0073	2.6089	3.7679	3.7679
N2	1.1644		2.5913	3.2133	3.5177	4.5275	3.7829	3.0869	4.5093	4.5093
C3	1.4269	2.5913		1.0871	1.3434	2.0785	2.5293	2.6979	3.2414	3.2414
H4	2.1387	3.2133	1.0871		2.1176	2.3956	3.5076	3.7793	4.1390	4.1390
C5	2.4376	3.5177	1.3434	2.1176		1.0894	1.4908	2.1551	2.1374	2.1374
H6	3.3982	4.5275	2.0785	2.3956	1.0894		2.2069	3.1091	2.5600	2.5600
C7	3.0073	3.7829	2.5293	3.5076	1.4908	2.2069		1.0933	1.0977	1.0977
H8	2.6089	3.0869	2.6979	3.7793	2.1551	3.1091	1.0933		1.7794	1.7794
H9	3.7679	4.5093	3.2414	4.1390	2.1374	2.5600	1.0977	1.7794		1.7597
H10	3.7679	4.5093	3.2414	4.1390	2.1374	2.5600	1.0977	1.7794	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.926	C1	C3	C5	123.229
N2	C1	C3	179.131	C3	C5	H6	116.997
C3	C5	C7	126.270	H4	C3	C5	120.844
C5	C7	H8	112.100	C5	C7	H9	110.397
C5	C7	H10	110.397	H6	C5	C7	116.734
H8	C7	H9	108.607	H8	C7	H10	108.607
H9	C7	H10	106.550

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.326	0.532
2	N	-0.491	-0.489
3	C	-0.185	-0.545
4	H	0.212	0.233
5	C	-0.082	0.166
6	H	0.184	0.091
7	C	-0.572	-0.375
8	H	0.212	0.141
9	H	0.198	0.123
10	H	0.198	0.123

	x	y	z	Total
	4.039	1.167	0.000	4.204
CHELPG
AIM
ESP	4.038	1.163	0.000	4.202

<r²>	126.113
(<r²>)^1/2	11.230

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

using model chemistry: B3PW91/6-31G*

States and conformations

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