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	hartrees
Energy at 0K	-210.066343
Energy at 298.15K	-210.070871
Nuclear repulsion energy	141.857311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3083	3.27
2	A	3192	3054	8.69
3	A	3163	3026	1.88
4	A	3057	2924	8.36
5	A	2354	2252	23.31
6	A	1712	1638	17.79
7	A	1480	1416	18.80
8	A	1426	1365	7.60
9	A	1390	1329	4.20
10	A	1256	1202	0.60
11	A	1124	1075	0.11
12	A	973	931	15.37
13	A	918	878	2.71
14	A	665	636	1.68
15	A	393	376	0.15
16	A	155	148	4.49
17	A	3120	2985	6.96
18	A	1476	1412	10.61
19	A	1062	1015	0.58
20	A	983	941	0.89
21	A	751	719	42.78
22	A	530	507	3.82
23	A	287	275	2.64
24	A	151	144	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.217	0.246	0.000
N2	-2.218	-0.345	0.000
C3	0.000	0.990	0.000
H4	-0.103	2.070	0.000
C5	1.210	0.411	0.000
H6	2.073	1.072	0.000
C7	1.481	-1.052	0.000
H8	0.561	-1.638	0.000
H9	2.074	-1.329	0.878
H10	2.074	-1.329	-0.878

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1625	1.4263	2.1369	2.4326	3.3922	2.9938	2.5902	3.7520	3.7520
N2	1.1625		2.5888	3.2097	3.5106	4.5192	3.7662	3.0654	4.4898	4.4898
C3	1.4263	2.5888		1.0847	1.3417	2.0748	2.5224	2.6870	3.2323	3.2323
H4	2.1369	3.2097	1.0847		2.1161	2.3942	3.5007	3.7666	4.1304	4.1304
C5	2.4326	3.5106	1.3417	2.1161		1.0873	1.4874	2.1489	2.1312	2.1312
H6	3.3922	4.5192	2.0748	2.3942	1.0873		2.2050	3.1033	2.5565	2.5565
C7	2.9938	3.7662	2.5224	3.5007	1.4874	2.2050		1.0908	1.0947	1.0947
H8	2.5902	3.0654	2.6870	3.7666	2.1489	3.1033	1.0908		1.7759	1.7759
H9	3.7520	4.4898	3.2323	4.1304	2.1312	2.5565	1.0947	1.7759		1.7555
H10	3.7520	4.4898	3.2323	4.1304	2.1312	2.5565	1.0947	1.7759	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.981	C1	C3	C5	122.975
N2	C1	C3	179.085	C3	C5	H6	116.950
C3	C5	C7	126.071	H4	C3	C5	121.045
C5	C7	H8	112.003	C5	C7	H9	110.331
C5	C7	H10	110.331	H6	C5	C7	116.978
H8	C7	H9	108.697	H8	C7	H10	108.697
H9	C7	H10	106.614

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

using model chemistry: B1B95/6-31+G**

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	-0.051
2	N	-0.470
3	C	0.219
4	H	0.186
5	C	0.022
6	H	0.163
7	C	-0.618
8	H	0.188
9	H	0.181
10	H	0.181

	x	y	z	Total
	4.193	1.177	0.000	4.355
CHELPG
AIM
ESP

	x	y	z
x	11.009	0.006	0.000
y	0.006	7.041	0.000
z	0.000	0.000	4.929

<r²>	125.994
(<r²>)^1/2	11.225

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

using model chemistry: B1B95/6-31+G**

States and conformations

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