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	hartrees
Energy at 0K	-209.878476
Energy at 298.15K	-209.882924
Nuclear repulsion energy	140.732468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3084	5.97
2	A	3106	3061	9.63
3	A	3082	3038	1.45
4	A	2978	2935	8.48
5	A	2250	2218	11.60
6	A	1653	1629	14.62
7	A	1460	1439	16.77
8	A	1400	1380	7.65
9	A	1368	1348	3.04
10	A	1234	1216	0.35
11	A	1102	1086	0.41
12	A	958	944	15.74
13	A	900	887	3.01
14	A	651	642	1.94
15	A	385	380	0.13
16	A	153	151	4.31
17	A	3032	2989	8.84
18	A	1458	1437	9.43
19	A	1033	1019	0.00
20	A	946	932	0.38
21	A	729	718	36.81
22	A	519	512	2.47
23	A	281	277	3.34
24	A	160	157	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.223	0.256	0.000
N2	-2.240	-0.338	0.000
C3	0.000	0.994	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	1.4278	2.1479	2.4485	3.4159	3.0171	2.6129	3.7851	3.7851
N2	1.1779		2.6056	3.2350	3.5402	4.5576	3.8002	3.0940	4.5328	4.5328
C3	1.4278	2.6056		1.0956	1.3548	2.0959	2.5403	2.7059	3.2608	3.2608
H4	2.1479	3.2350	1.0956		2.1332	2.4133	3.5256	3.7958	4.1648	4.1648
C5	2.4485	3.5402	1.3548	2.1332		1.0976	1.4949	2.1639	2.1488	2.1488
H6	3.4159	4.5576	2.0959	2.4133	1.0976		2.2192	3.1275	2.5767	2.5767
C7	3.0171	3.8002	2.5403	3.5256	1.4949	2.2192		1.1014	1.1059	1.1059
H8	2.6129	3.0940	2.7059	3.7958	2.1639	3.1275	1.1014		1.7929	1.7929
H9	3.7851	4.5328	3.2608	4.1648	2.1488	2.5767	1.1059	1.7929		1.7700
H10	3.7851	4.5328	3.2608	4.1648	2.1488	2.5767	1.1059	1.7929	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.068	C1	C3	C5	123.248
N2	C1	C3	179.191	C3	C5	H6	117.051
C3	C5	C7	126.035	H4	C3	C5	120.684
C5	C7	H8	112.019	C5	C7	H9	110.527
C5	C7	H10	110.527	H6	C5	C7	116.914
H8	C7	H9	108.633	H8	C7	H10	108.633
H9	C7	H10	106.309

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

using model chemistry: PBEPBE/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
	3.933	1.098	0.000	4.084
CHELPG
AIM
ESP

	x	y	z
x	10.409	-0.020	0.000
y	-0.020	6.500	0.000
z	0.000	0.000	3.704

<r²>	127.213
(<r²>)^1/2	11.279

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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