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	hartrees
Energy at 0K	-209.878471
Energy at 298.15K	-209.882922
Nuclear repulsion energy	140.728843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3076	5.94
2	A	3104	3053	9.67
3	A	3081	3030	1.43
4	A	2977	2928	8.47
5	A	2250	2213	11.61
6	A	1653	1625	14.62
7	A	1460	1436	16.79
8	A	1400	1377	7.71
9	A	1368	1345	2.98
10	A	1233	1213	0.34
11	A	1101	1083	0.41
12	A	958	942	15.74
13	A	900	885	3.00
14	A	651	641	1.94
15	A	385	379	0.13
16	A	153	151	4.30
17	A	3031	2981	8.83
18	A	1458	1434	9.44
19	A	1033	1016	0.00
20	A	946	931	0.38
21	A	729	717	36.83
22	A	519	510	2.45
23	A	281	276	3.34
24	A	162	159	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.223	0.256	0.000
N2	-2.240	-0.338	0.000
C3	0.000	0.993	0.000
H4	-0.096	2.085	0.000
C5	1.221	0.407	0.000
H6	2.094	1.072	0.000
C7	1.491	-1.063	0.000
H8	0.561	-1.654	0.000
H9	2.090	-1.348	0.885
H10	2.090	-1.348	-0.885

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1779	1.4277	2.1479	2.4486	3.4159	3.0175	2.6138	3.7855	3.7855
N2	1.1779		2.6055	3.2349	3.5403	4.5577	3.8006	3.0950	4.5334	4.5334
C3	1.4277	2.6055		1.0956	1.3548	2.0959	2.5405	2.7065	3.2609	3.2609
H4	2.1479	3.2349	1.0956		2.1332	2.4132	3.5257	3.7964	4.1647	4.1647
C5	2.4486	3.5403	1.3548	2.1332		1.0976	1.4949	2.1642	2.1487	2.1487
H6	3.4159	4.5577	2.0959	2.4132	1.0976		2.2191	3.1277	2.5765	2.5765
C7	3.0175	3.8006	2.5405	3.5257	1.4949	2.2191		1.1015	1.1059	1.1059
H8	2.6138	3.0950	2.7065	3.7964	2.1642	3.1277	1.1015		1.7929	1.7929
H9	3.7855	4.5334	3.2609	4.1647	2.1487	2.5765	1.1059	1.7929		1.7700
H10	3.7855	4.5334	3.2609	4.1647	2.1487	2.5765	1.1059	1.7929	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.066	C1	C3	C5	123.254
N2	C1	C3	179.190	C3	C5	H6	117.050
C3	C5	C7	126.047	H4	C3	C5	120.680
C5	C7	H8	112.040	C5	C7	H9	110.521
C5	C7	H10	110.521	H6	C5	C7	116.903
H8	C7	H9	108.629	H8	C7	H10	108.629
H9	C7	H10	106.306

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

using model chemistry: PBEPBEultrafine/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
1	C	0.319
2	N	-0.473
3	C	-0.170
4	H	0.190
5	C	-0.061
6	H	0.163
7	C	-0.546
8	H	0.200
9	H	0.189
10	H	0.189

	x	y	z	Total
	3.934	1.097	0.000	4.084
CHELPG
AIM
ESP

	x	y	z
x	10.409	-0.021	0.000
y	-0.021	6.499	0.000
z	0.000	0.000	3.704

<r²>	127.227
(<r²>)^1/2	11.279

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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