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	hartrees
Energy at 0K	-34.424843
Energy at 298.15K	-34.429667
Nuclear repulsion energy	73.691345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3069	12.21
2	A	3314	3024	17.13
3	A	3273	2987	11.23
4	A	3155	2879	26.20
5	A	2465	2249	51.31
6	A	1811	1653	18.63
7	A	1625	1483	18.87
8	A	1571	1433	5.39
9	A	1527	1393	2.15
10	A	1372	1252	1.78
11	A	1227	1120	0.53
12	A	1030	940	14.46
13	A	940	857	1.37
14	A	718	655	0.21
15	A	433	395	0.11
16	A	177	161	4.42
17	A	3228	2946	31.12
18	A	1624	1482	13.21
19	A	1200	1095	0.74
20	A	1101	1005	3.73
21	A	847	773	55.04
22	A	581	530	4.61
23	A	317	290	1.73
24	A	139	127	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.283	0.338	0.000
N2	-2.314	-0.186	0.000
C3	0.000	1.013	0.000
H4	-0.046	2.086	0.000
C5	1.179	0.369	0.000
H6	2.067	0.980	0.000
C7	1.394	-1.126	0.000
H8	0.460	-1.673	0.000
H9	1.967	-1.421	0.875
H10	1.967	-1.421	-0.875

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1568	1.4498	2.1413	2.4617	3.4111	3.0508	2.6612	3.7972	3.7972
N2	1.1568		2.6065	3.2104	3.5368	4.5340	3.8254	3.1476	4.5407	4.5407
C3	1.4498	2.6065		1.0735	1.3430	2.0675	2.5530	2.7254	3.2492	3.2492
H4	2.1413	3.2104	1.0735		2.1084	2.3850	3.5194	3.7928	4.1366	4.1366
C5	2.4617	3.5368	1.3430	2.1084		1.0782	1.5105	2.1652	2.1427	2.1427
H6	3.4111	4.5340	2.0675	2.3850	1.0782		2.2107	3.1020	2.5572	2.5572
C7	3.0508	3.8254	2.5530	3.5194	1.5105	2.2107		1.0826	1.0870	1.0870
H8	2.6612	3.1476	2.7254	3.7928	2.1652	3.1020	1.0826		1.7609	1.7609
H9	3.7972	4.5407	3.2492	4.1366	2.1427	2.5572	1.0870	1.7609		1.7509
H10	3.7972	4.5407	3.2492	4.1366	2.1427	2.5572	1.0870	1.7609	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.310	C1	C3	C5	123.595
N2	C1	C3	179.174	C3	C5	H6	116.858
C3	C5	C7	126.839	H4	C3	C5	121.095
C5	C7	H8	112.183	C5	C7	H9	110.096
C5	C7	H10	110.096	H6	C5	C7	116.303
H8	C7	H9	108.511	H8	C7	H10	108.511
H9	C7	H10	107.300

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

using model chemistry: HF/CEP-121G

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	-0.409
2	N	0.144
3	C	-0.086
4	H	0.216
5	C	-0.001
6	H	0.167
7	C	-0.564
8	H	0.193
9	H	0.171
10	H	0.171

	x	y	z	Total
	4.574	1.010	0.000	4.684
CHELPG
AIM
ESP

	x	y	z
x	10.293	-0.426	0.000
y	-0.426	6.211	0.000
z	0.000	0.000	4.129

<r²>	103.105
(<r²>)^1/2	10.154

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

using model chemistry: HF/CEP-121G

States and conformations

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