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	hartrees
Energy at 0K	-210.105123
Energy at 298.15K	-210.109699
Nuclear repulsion energy	142.374637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3076	3.48
2	A	3173	3047	9.16
3	A	3144	3019	2.58
4	A	3044	2922	7.98
5	A	2354	2260	15.87
6	A	1709	1641	16.84
7	A	1478	1419	18.29
8	A	1423	1367	6.22
9	A	1388	1332	4.45
10	A	1254	1204	0.60
11	A	1124	1079	0.09
12	A	972	933	15.62
13	A	917	881	2.54
14	A	671	644	1.66
15	A	400	384	0.14
16	A	159	152	4.40
17	A	3101	2978	9.77
18	A	1473	1414	10.17
19	A	1062	1020	0.34
20	A	987	948	0.82
21	A	754	724	41.47
22	A	537	516	3.49
23	A	292	280	2.73
24	A	154	148	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.213	0.246	0.000
N2	-2.206	-0.345	0.000
C3	0.000	0.988	0.000
H4	-0.103	2.066	0.000
C5	1.206	0.411	0.000
H6	2.069	1.069	0.000
C7	1.473	-1.050	0.000
H8	0.553	-1.633	0.000
H9	2.064	-1.328	0.876
H10	2.064	-1.328	-0.876

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1546	1.4222	2.1321	2.4244	3.3839	2.9822	2.5780	3.7399	3.7399
N2	1.1546		2.5768	3.1987	3.4938	4.5022	3.7455	3.0442	4.4685	4.4685
C3	1.4222	2.5768		1.0828	1.3365	2.0705	2.5143	2.6781	3.2237	3.2237
H4	2.1321	3.1987	1.0828		2.1096	2.3894	3.4914	3.7560	4.1208	4.1208
C5	2.4244	3.4938	1.3365	2.1096		1.0857	1.4850	2.1453	2.1281	2.1281
H6	3.3839	4.5022	2.0705	2.3894	1.0857		2.2013	3.0982	2.5522	2.5522
C7	2.9822	3.7455	2.5143	3.4914	1.4850	2.2013		1.0892	1.0933	1.0933
H8	2.5780	3.0442	2.6781	3.7560	2.1453	3.0982	1.0892		1.7738	1.7738
H9	3.7399	4.4685	3.2237	4.1208	2.1281	2.5522	1.0933	1.7738		1.7529
H10	3.7399	4.4685	3.2237	4.1208	2.1281	2.5522	1.0933	1.7738	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.009	C1	C3	C5	122.971
N2	C1	C3	179.287	C3	C5	H6	117.104
C3	C5	C7	125.944	H4	C3	C5	121.020
C5	C7	H8	111.975	C5	C7	H9	110.332
C5	C7	H10	110.332	H6	C5	C7	116.952
H8	C7	H9	108.729	H8	C7	H10	108.729
H9	C7	H10	106.574

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

using model chemistry: B1B95/6-311G**

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	C	0.049
2	N	-0.260
3	C	-0.074
4	H	0.154
5	C	-0.123
6	H	0.134
7	C	-0.322
8	H	0.150
9	H	0.146
10	H	0.146

	x	y	z	Total
	4.001	1.151	0.000	4.163
CHELPG
AIM
ESP

	x	y	z
x	10.282	-0.112	0.000
y	-0.112	6.686	0.000
z	0.000	0.000	4.190

<r²>	124.864
(<r²>)^1/2	11.174

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

using model chemistry: B1B95/6-311G**

States and conformations

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