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	hartrees
Energy at 0K	-209.891162
Energy at 298.15K	-209.895619
Nuclear repulsion energy	140.551443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3102	3.90
2	A	3096	3078	7.57
3	A	3074	3057	0.72
4	A	2965	2948	7.96
5	A	2244	2231	10.56
6	A	1648	1638	15.66
7	A	1403	1395	14.42
8	A	1363	1355	7.43
9	A	1325	1317	3.82
10	A	1210	1203	0.48
11	A	1082	1075	0.03
12	A	948	943	17.36
13	A	899	894	4.04
14	A	648	644	1.67
15	A	380	378	0.17
16	A	151	150	3.79
17	A	3027	3010	5.93
18	A	1398	1390	8.62
19	A	1009	1004	0.01
20	A	941	936	0.41
21	A	722	718	30.90
22	A	517	514	3.23
23	A	281	279	2.67
24	A	164	163	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.225	0.256	0.000
N2	-2.242	-0.339	0.000
C3	0.000	0.993	0.000
H4	-0.095	2.090	0.000
C5	1.223	0.406	0.000
H6	2.099	1.077	0.000
C7	1.492	-1.062	0.000
H8	0.560	-1.658	0.000
H9	2.097	-1.346	0.888
H10	2.097	-1.346	-0.888

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1786	1.4296	2.1540	2.4521	3.4235	3.0197	2.6170	3.7933	3.7933
N2	1.1786		2.6081	3.2418	3.5441	4.5661	3.8036	3.0968	4.5420	4.5420
C3	1.4296	2.6081		1.1010	1.3563	2.1005	2.5399	2.7101	3.2648	3.2648
H4	2.1540	3.2418	1.1010		2.1384	2.4169	3.5295	3.8053	4.1717	4.1717
C5	2.4521	3.5441	1.3563	2.1384		1.1033	1.4930	2.1686	2.1503	2.1503
H6	3.4235	4.5661	2.1005	2.4169	1.1033		2.2235	3.1387	2.5807	2.5807
C7	3.0197	3.8036	2.5399	3.5295	1.4930	2.2235		1.1067	1.1112	1.1112
H8	2.6170	3.0968	2.7101	3.8053	2.1686	3.1387	1.1067		1.8025	1.8025
H9	3.7933	4.5420	3.2648	4.1717	2.1503	2.5807	1.1112	1.8025		1.7756
H10	3.7933	4.5420	3.2648	4.1717	2.1503	2.5807	1.1112	1.8025	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.076	C1	C3	C5	123.306
N2	C1	C3	179.273	C3	C5	H6	116.923
C3	C5	C7	126.039	H4	C3	C5	120.619
C5	C7	H8	112.200	C5	C7	H9	110.464
C5	C7	H10	110.464	H6	C5	C7	117.038
H8	C7	H9	108.719	H8	C7	H10	108.719
H9	C7	H10	106.063

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.059
2	N	-0.120
3	C	0.007
4	H	0.040
5	C	-0.059
6	H	0.017
7	C	-0.016
8	H	0.062
9	H	0.063
10	H	0.063

	x	y	z	Total
	3.814	0.989	0.000	3.940
CHELPG
AIM
ESP

	x	y	z
x	10.618	-0.140	0.000
y	-0.140	6.931	0.000
z	0.000	0.000	4.022

<r²>	127.582
(<r²>)^1/2	11.295

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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