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	hartrees
Energy at 0K	-210.031006
Energy at 298.15K	-210.024566
HF Energy	-210.168531
Nuclear repulsion energy	141.725702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3077	4.72
2	A	3160	3050	8.14
3	A	3131	3021	2.40
4	A	3029	2923	9.12
5	A	2335	2253	15.18
6	A	1693	1634	16.25
7	A	1480	1428	13.33
8	A	1425	1375	3.96
9	A	1397	1348	2.59
10	A	1262	1218	0.30
11	A	1122	1083	0.29
12	A	967	934	13.71
13	A	903	871	1.93
14	A	670	647	2.01
15	A	401	387	0.19
16	A	160	155	4.95
17	A	3078	2970	9.72
18	A	1478	1427	6.54
19	A	1069	1032	0.14
20	A	993	958	0.78
21	A	763	736	29.84
22	A	542	523	1.23
23	A	298	288	3.54
24	A	161	156	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.222	0.251	0.000
N2	-2.226	-0.329	0.000
C3	0.000	0.984	0.000
H4	-0.100	2.064	0.000
C5	1.209	0.407	0.000
H6	2.074	1.067	0.000
C7	1.490	-1.059	0.000
H8	0.573	-1.652	0.000
H9	2.086	-1.334	0.879
H10	2.086	-1.334	-0.879

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1589	1.4252	2.1326	2.4366	3.3960	3.0123	2.6161	3.7724	3.7724
N2	1.1589		2.5840	3.2012	3.5130	4.5208	3.7869	3.0955	4.5139	4.5139
C3	1.4252	2.5840		1.0852	1.3396	2.0757	2.5286	2.6972	3.2399	3.2399
H4	2.1326	3.2012	1.0852		2.1117	2.3916	3.5049	3.7766	4.1352	4.1352
C5	2.4366	3.5130	1.3396	2.1117		1.0879	1.4933	2.1553	2.1386	2.1386
H6	3.3960	4.5208	2.0757	2.3916	1.0879		2.2053	3.1060	2.5571	2.5571
C7	3.0123	3.7869	2.5286	3.5049	1.4933	2.2053		1.0920	1.0967	1.0967
H8	2.6161	3.0955	2.6972	3.7766	2.1553	3.1060	1.0920		1.7785	1.7785
H9	3.7724	4.5139	3.2399	4.1352	2.1386	2.5571	1.0967	1.7785		1.7571
H10	3.7724	4.5139	3.2399	4.1352	2.1386	2.5571	1.0967	1.7785	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.344	C1	C3	C5	123.418
N2	C1	C3	178.452	C3	C5	H6	117.275
C3	C5	C7	126.578	H4	C3	C5	121.238
C5	C7	H8	111.923	C5	C7	H9	110.230
C5	C7	H10	110.230	H6	C5	C7	116.147
H8	C7	H9	108.759	H8	C7	H10	108.759
H9	C7	H10	106.786

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

using model chemistry: G4

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	0.267
2	N	-0.335
3	C	-0.183
4	H	0.136
5	C	0.009
6	H	0.116
7	C	-0.456
8	H	0.157
9	H	0.144
10	H	0.144

	x	y	z	Total
	3.985	1.154	0.000	4.149
CHELPG
AIM
ESP

<r²>	126.156
(<r²>)^1/2	11.232

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

using model chemistry: G4

States and conformations

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