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	hartrees
Energy at 0K	-210.235906
Energy at 298.15K	-210.240487
HF Energy	-210.235906
Nuclear repulsion energy	142.034322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3076	3.20
2	A'	3151	3049	7.09
3	A'	3116	3015	2.46
4	A'	3022	2924	8.68
5	A'	2325	2249	21.51
6	A'	1685	1630	16.61
7	A'	1483	1434	17.29
8	A'	1431	1385	5.31
9	A'	1404	1359	3.64
10	A'	1265	1224	0.84
11	A'	1126	1090	0.23
12	A'	968	936	14.81
13	A'	901	872	2.23
14	A'	671	649	1.56
15	A'	399	386	0.22
16	A'	159	154	5.11
17	A"	3063	2964	8.19
18	A"	1480	1432	7.63
19	A"	1074	1039	0.65
20	A"	992	960	0.83
21	A"	754	729	37.06
22	A"	533	516	2.38
23	A"	292	283	2.90
24	A"	154	149	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.222	0.236	0.000
N2	-2.233	-0.314	0.000
C3	0.000	0.978	0.000
H4	-0.109	2.054	0.000
C5	1.207	0.406	0.000
H6	2.066	1.067	0.000
C7	1.499	-1.057	0.000
H8	0.591	-1.657	0.000
H9	2.094	-1.321	0.877
H10	2.094	-1.321	-0.877

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1511	1.4297	2.1311	2.4350	3.3921	3.0130	2.6215	3.7674	3.7674
N2	1.1511		2.5801	3.1810	3.5146	4.5161	3.8053	3.1271	4.5285	4.5285
C3	1.4297	2.5801		1.0815	1.3352	2.0682	2.5272	2.6999	3.2308	3.2308
H4	2.1311	3.1810	1.0815		2.1086	2.3888	3.5018	3.7759	4.1246	4.1246
C5	2.4350	3.5146	1.3352	2.1086		1.0844	1.4921	2.1528	2.1306	2.1306
H6	3.3921	4.5161	2.0682	2.3888	1.0844		2.1988	3.0978	2.5444	2.5444
C7	3.0130	3.8053	2.5272	3.5018	1.4921	2.1988		1.0880	1.0921	1.0921
H8	2.6215	3.1271	2.6999	3.7759	2.1528	3.0978	1.0880		1.7721	1.7721
H9	3.7674	4.5285	3.2308	4.1246	2.1306	2.5444	1.0921	1.7721		1.7536
H10	3.7674	4.5285	3.2308	4.1246	2.1306	2.5444	1.0921	1.7721	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.435	C1	C3	C5	123.416
N2	C1	C3	177.341	C3	C5	H6	117.088
C3	C5	C7	126.639	H4	C3	C5	121.149
C5	C7	H8	112.152	C5	C7	H9	110.109
C5	C7	H10	110.109	H6	C5	C7	116.273
H8	C7	H9	108.751	H8	C7	H10	108.751
H9	C7	H10	106.809

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.576
2	N	-0.657
3	C	-0.107
4	H	0.338
5	C	-0.380
6	H	0.302
7	C	-0.681
8	H	0.196
9	H	0.206
10	H	0.206

	x	y	z	Total
	4.186	1.141	0.000	4.339
CHELPG
AIM
ESP

	x	y	z
x	11.390	-0.153	0.000
y	-0.153	7.697	0.000
z	0.000	0.000	5.727

<r²>	126.484
(<r²>)^1/2	11.247

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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