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	hartrees
Energy at 0K	-210.119508
Energy at 298.15K	-210.124052
Nuclear repulsion energy	141.684883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3085	3.02
2	A	3190	3057	7.41
3	A	3165	3033	1.54
4	A	3053	2925	8.24
5	A	2350	2252	23.28
6	A	1715	1644	19.15
7	A	1458	1397	15.64
8	A	1418	1359	6.29
9	A	1377	1320	5.37
10	A	1256	1204	0.55
11	A	1122	1075	0.03
12	A	974	934	15.74
13	A	922	883	2.55
14	A	668	640	1.97
15	A	394	378	0.15
16	A	155	149	5.04
17	A	3118	2988	6.99
18	A	1452	1391	8.24
19	A	1055	1011	0.71
20	A	979	938	1.02
21	A	750	719	38.03
22	A	527	505	2.87
23	A	287	276	2.75
24	A	148	141	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.220	0.248	0.000
N2	-2.221	-0.342	0.000
C3	0.000	0.989	0.000
H4	-0.101	2.074	0.000
C5	1.210	0.408	0.000
H6	2.077	1.073	0.000
C7	1.484	-1.054	0.000
H8	0.562	-1.645	0.000
H9	2.081	-1.328	0.881
H10	2.081	-1.328	-0.881

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1619	1.4276	2.1422	2.4355	3.3988	3.0007	2.5997	3.7623	3.7623
N2	1.1619		2.5895	3.2145	3.5126	4.5253	3.7730	3.0737	4.5013	4.5013
C3	1.4276	2.5895		1.0897	1.3428	2.0790	2.5252	2.6937	3.2367	3.2367
H4	2.1422	3.2145	1.0897		2.1205	2.3973	3.5067	3.7780	4.1365	4.1365
C5	2.4355	3.5126	1.3428	2.1205		1.0925	1.4871	2.1528	2.1322	2.1322
H6	3.3988	4.5253	2.0790	2.3973	1.0925		2.2080	3.1116	2.5569	2.5569
C7	3.0007	3.7730	2.5252	3.5067	1.4871	2.2080		1.0949	1.0991	1.0991
H8	2.5997	3.0737	2.6937	3.7780	2.1528	3.1116	1.0949		1.7846	1.7846
H9	3.7623	4.5013	3.2367	4.1365	2.1322	2.5569	1.0991	1.7846		1.7621
H10	3.7623	4.5013	3.2367	4.1365	2.1322	2.5569	1.0991	1.7846	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.993	C1	C3	C5	123.043
N2	C1	C3	179.170	C3	C5	H6	116.854
C3	C5	C7	126.254	H4	C3	C5	120.964
C5	C7	H8	112.081	C5	C7	H9	110.160
C5	C7	H10	110.160	H6	C5	C7	116.892
H8	C7	H9	108.853	H8	C7	H10	108.853
H9	C7	H10	106.566

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

using model chemistry: mPW1PW91/aug-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	-0.356
2	N	-0.307
3	C	1.026
4	H	-0.469
5	C	0.564
6	H	-0.520
7	C	0.198
8	H	-0.141
9	H	0.003
10	H	0.003

	x	y	z	Total
	4.203	1.168	0.000	4.363
CHELPG
AIM
ESP

	x	y	z
x	11.334	-0.125	0.000
y	-0.125	7.653	0.000
z	0.000	0.000	5.662

<r²>	126.305
(<r²>)^1/2	11.239

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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