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	hartrees
Energy at 0K	-210.181231
Energy at 298.15K	-210.185788
HF Energy	-210.181231
Nuclear repulsion energy	141.638974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3079	6.00
2	A'	3162	3052	9.51
3	A'	3132	3022	3.33
4	A'	3029	2923	11.29
5	A'	2306	2225	14.02
6	A'	1683	1624	14.72
7	A'	1490	1438	13.74
8	A'	1427	1377	3.84
9	A'	1397	1348	2.27
10	A'	1258	1214	0.32
11	A'	1120	1080	0.27
12	A'	964	930	13.39
13	A'	903	872	1.90
14	A'	664	641	1.69
15	A'	391	377	0.12
16	A'	154	149	4.69
17	A"	3082	2975	11.68
18	A"	1490	1438	6.00
19	A"	1065	1028	0.43
20	A"	990	955	0.80
21	A"	758	731	30.21
22	A"	533	515	1.68
23	A"	292	282	3.30
24	A"	164	159	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.219	0.247	0.000
N2	-2.225	-0.336	0.000
C3	0.000	0.988	0.000
H4	-0.103	2.068	0.000
C5	1.212	0.410	0.000
H6	2.077	1.070	0.000
C7	1.486	-1.058	0.000
H8	0.564	-1.643	0.000
H9	2.080	-1.334	0.880
H10	2.080	-1.334	-0.880

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1634	1.4259	2.1352	2.4360	3.3970	3.0032	2.5988	3.7628	3.7628
N2	1.1634		2.5892	3.2068	3.5171	4.5263	3.7807	3.0803	4.5063	4.5063
C3	1.4259	2.5892		1.0853	1.3424	2.0789	2.5282	2.6908	3.2390	3.2390
H4	2.1352	3.2068	1.0853		2.1159	2.3980	3.5065	3.7709	4.1368	4.1368
C5	2.4360	3.5171	1.3424	2.1159		1.0881	1.4933	2.1535	2.1377	2.1377
H6	3.3970	4.5263	2.0789	2.3980	1.0881		2.2080	3.1067	2.5595	2.5595
C7	3.0032	3.7807	2.5282	3.5065	1.4933	2.2080		1.0924	1.0969	1.0969
H8	2.5988	3.0803	2.6908	3.7709	2.1535	3.1067	1.0924		1.7802	1.7802
H9	3.7628	4.5063	3.2390	4.1368	2.1377	2.5595	1.0969	1.7802		1.7592
H10	3.7628	4.5063	3.2390	4.1368	2.1377	2.5595	1.0969	1.7802	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.822	C1	C3	C5	123.254
N2	C1	C3	178.841	C3	C5	H6	117.216
C3	C5	C7	126.056	H4	C3	C5	120.924
C5	C7	H8	111.844	C5	C7	H9	110.303
C5	C7	H10	110.303	H6	C5	C7	116.728
H8	C7	H9	108.804	H8	C7	H10	108.804
H9	C7	H10	106.625

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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