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	hartrees
Energy at 0K	-207.645749
Energy at 298.15K	-207.650700
Nuclear repulsion energy	142.751340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3052	5.31
2	A	3339	3023	6.69
3	A	3291	2980	3.57
4	A	3198	2896	10.52
5	A	2580	2336	21.36
6	A	1846	1672	14.17
7	A	1653	1497	17.00
8	A	1586	1436	9.52
9	A	1565	1418	0.83
10	A	1400	1268	1.01
11	A	1242	1125	1.74
12	A	1026	929	14.09
13	A	932	844	0.78
14	A	756	685	0.69
15	A	467	423	0.06
16	A	189	172	4.14
17	A	3243	2937	13.10
18	A	1656	1500	12.50
19	A	1228	1112	0.31
20	A	1136	1029	3.04
21	A	887	803	54.14
22	A	636	576	8.61
23	A	338	306	1.81
24	A	145	131	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.220	0.246	0.000
N2	-2.196	-0.344	0.000
C3	0.000	0.985	0.000
H4	-0.107	2.052	0.000
C5	1.196	0.422	0.000
H6	2.054	1.068	0.000
C7	1.479	-1.056	0.000
H8	0.568	-1.639	0.000
H9	2.062	-1.322	0.876
H10	2.062	-1.322	-0.876

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1409	1.4258	2.1211	2.4221	3.3756	2.9959	2.5971	3.7410	3.7410
N2	1.1409		2.5667	3.1790	3.4774	4.4788	3.7427	3.0515	4.4556	4.4556
C3	1.4258	2.5667		1.0723	1.3220	2.0561	2.5201	2.6838	3.2157	3.2157
H4	2.1211	3.1790	1.0723		2.0867	2.3741	3.4888	3.7512	4.1053	4.1053
C5	2.4221	3.4774	1.3220	2.0867		1.0746	1.5046	2.1539	2.1350	2.1350
H6	3.3756	4.4788	2.0561	2.3741	1.0746		2.2013	3.0883	2.5461	2.5461
C7	2.9959	3.7427	2.5201	3.4888	1.5046	2.2013		1.0811	1.0854	1.0854
H8	2.5971	3.0515	2.6838	3.7512	2.1539	3.0883	1.0811		1.7606	1.7606
H9	3.7410	4.4556	3.2157	4.1053	2.1350	2.5461	1.0854	1.7606		1.7513
H10	3.7410	4.4556	3.2157	4.1053	2.1350	2.5461	1.0854	1.7606	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.497	C1	C3	C5	123.593
N2	C1	C3	179.958	C3	C5	H6	117.794
C3	C5	C7	126.019	H4	C3	C5	120.909
C5	C7	H8	111.772	C5	C7	H9	109.983
C5	C7	H10	109.983	H6	C5	C7	116.188
H8	C7	H9	108.716	H8	C7	H10	108.716
H9	C7	H10	107.564

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	0.281	0.548	0.681
2	N	-0.515	-0.545	-0.557
3	C	-0.204	-0.414	-0.713
4	H	0.282	0.185	0.275
5	C	-0.159	0.038	0.194
6	H	0.250	0.099	0.115
7	C	-0.650	0.008	-0.421
8	H	0.248	0.038	0.163
9	H	0.234	0.022	0.132
10	H	0.234	0.022	0.132

	x	y	z	Total
	4.070	1.239	0.000	4.254
CHELPG	4.240	1.353	0.000	4.450
AIM
ESP	4.048	1.239	0.000	4.233

	x	y	z
x	9.041	-0.167	0.000
y	-0.167	5.502	0.000
z	0.000	0.000	3.002

<r²>	125.012
(<r²>)^1/2	11.181

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

using model chemistry: HF/3-21G

States and conformations

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