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	hartrees
Energy at 0K	-209.885452
Energy at 298.15K	-209.889904
Nuclear repulsion energy	140.795781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3086	4.95
2	A	3106	3063	8.68
3	A	3083	3041	1.25
4	A	2977	2936	7.78
5	A	2250	2219	11.42
6	A	1649	1627	14.99
7	A	1443	1423	15.56
8	A	1387	1368	7.03
9	A	1353	1334	3.64
10	A	1225	1208	0.34
11	A	1094	1079	0.31
12	A	954	941	15.75
13	A	898	886	3.52
14	A	650	641	1.99
15	A	384	379	0.14
16	A	152	150	4.37
17	A	3035	2994	8.05
18	A	1440	1421	8.90
19	A	1024	1010	0.01
20	A	945	932	0.41
21	A	728	718	35.59
22	A	519	511	2.39
23	A	281	277	3.38
24	A	160	158	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.222	0.255	0.000
N2	-2.238	-0.340	0.000
C3	0.000	0.994	0.000
H4	-0.097	2.084	0.000
C5	1.221	0.408	0.000
H6	2.094	1.073	0.000
C7	1.489	-1.062	0.000
H8	0.560	-1.651	0.000
H9	2.088	-1.346	0.884
H10	2.088	-1.346	-0.884

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1779	1.4276	2.1471	2.4477	3.4145	3.0142	2.6091	3.7816	3.7816
N2	1.1779		2.6054	3.2343	3.5392	4.5562	3.7968	3.0899	4.5287	4.5287
C3	1.4276	2.6054		1.0948	1.3546	2.0950	2.5387	2.7033	3.2584	3.2584
H4	2.1471	3.2343	1.0948		2.1328	2.4129	3.5237	3.7925	4.1623	4.1623
C5	2.4477	3.5392	1.3546	2.1328		1.0968	1.4941	2.1622	2.1469	2.1469
H6	3.4145	4.5562	2.0950	2.4129	1.0968		2.2186	3.1256	2.5753	2.5753
C7	3.0142	3.7968	2.5387	3.5237	1.4941	2.2186		1.1002	1.1046	1.1046
H8	2.6091	3.0899	2.7033	3.7925	2.1622	3.1256	1.1002		1.7913	1.7913
H9	3.7816	4.5287	3.2584	4.1623	2.1469	2.5753	1.1046	1.7913		1.7674
H10	3.7816	4.5287	3.2584	4.1623	2.1469	2.5753	1.1046	1.7913	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.070	C1	C3	C5	123.206
N2	C1	C3	179.194	C3	C5	H6	117.048
C3	C5	C7	125.975	H4	C3	C5	120.724
C5	C7	H8	112.014	C5	C7	H9	110.510
C5	C7	H10	110.510	H6	C5	C7	116.977
H8	C7	H9	108.675	H8	C7	H10	108.675
H9	C7	H10	106.264

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

using model chemistry: PBEPBE/6-31G**

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	0.305
2	N	-0.474
3	C	-0.114
4	H	0.150
5	C	-0.037
6	H	0.124
7	C	-0.417
8	H	0.159
9	H	0.152
10	H	0.152

	x	y	z	Total
	3.929	1.083	0.000	4.075
CHELPG
AIM
ESP

	x	y	z
x	10.460	-0.026	0.000
y	-0.026	6.567	0.000
z	0.000	0.000	3.754

<r²>	127.076
(<r²>)^1/2	11.273

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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