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	hartrees
Energy at 0K	-210.067887
Energy at 298.15K	-210.072483
Nuclear repulsion energy	142.303302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3077	3.42
2	A	3183	3048	7.83
3	A	3158	3025	1.64
4	A	3051	2922	7.07
5	A	2356	2257	15.34
6	A	1713	1641	17.13
7	A	1476	1413	14.17
8	A	1419	1359	5.00
9	A	1385	1326	3.27
10	A	1253	1200	0.30
11	A	1121	1074	0.14
12	A	970	929	14.38
13	A	918	879	2.15
14	A	668	640	2.29
15	A	403	386	0.18
16	A	160	153	4.73
17	A	3115	2983	7.06
18	A	1470	1408	7.21
19	A	1061	1016	0.12
20	A	990	948	0.75
21	A	759	727	31.49
22	A	541	518	1.61
23	A	296	283	3.52
24	A	166	159	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.212	0.244	0.000
N2	-2.207	-0.348	0.000
C3	0.000	0.988	0.000
H4	-0.106	2.067	0.000
C5	1.206	0.413	0.000
H6	2.071	1.070	0.000
C7	1.473	-1.048	0.000
H8	0.550	-1.628	0.000
H9	2.065	-1.328	0.877
H10	2.065	-1.328	-0.877

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1573	1.4225	2.1322	2.4243	3.3859	2.9804	2.5712	3.7392	3.7392
N2	1.1573		2.5797	3.2008	3.4964	4.5067	3.7457	3.0391	4.4694	4.4694
C3	1.4225	2.5797		1.0836	1.3362	2.0728	2.5136	2.6737	3.2246	3.2246
H4	2.1322	3.2008	1.0836		2.1108	2.3941	3.4924	3.7526	4.1236	4.1236
C5	2.4243	3.4964	1.3362	2.1108		1.0865	1.4855	2.1440	2.1301	2.1301
H6	3.3859	4.5067	2.0728	2.3941	1.0865		2.2014	3.0978	2.5534	2.5534
C7	2.9804	3.7457	2.5136	3.4924	1.4855	2.2014		1.0903	1.0943	1.0943
H8	2.5712	3.0391	2.6737	3.7526	2.1440	3.0978	1.0903		1.7763	1.7763
H9	3.7392	4.4694	3.2246	4.1236	2.1301	2.5534	1.0943	1.7763		1.7539
H10	3.7392	4.4694	3.2246	4.1236	2.1301	2.5534	1.0943	1.7763	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.940	C1	C3	C5	122.956
N2	C1	C3	179.249	C3	C5	H6	117.271
C3	C5	C7	125.862	H4	C3	C5	121.104
C5	C7	H8	111.771	C5	C7	H9	110.393
C5	C7	H10	110.393	H6	C5	C7	116.867
H8	C7	H9	108.800	H8	C7	H10	108.800
H9	C7	H10	106.524

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.281
2	N	-0.344
3	C	-0.204
4	H	0.150
5	C	-0.019
6	H	0.130
7	C	-0.470
8	H	0.167
9	H	0.155
10	H	0.155

	x	y	z	Total
	3.955	1.177	0.000	4.126
CHELPG
AIM
ESP

	x	y	z
x	10.084	-0.100	0.000
y	-0.100	6.600	0.000
z	0.000	0.000	4.142

<r²>	124.600
(<r²>)^1/2	11.162

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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