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	hartrees
Energy at 0K	-210.066951
Energy at 298.15K	-210.071510
Nuclear repulsion energy	141.777882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3092	2.77
2	A	3186	3063	7.83
3	A	3164	3041	0.94
4	A	3053	2935	8.15
5	A	2357	2266	15.74
6	A	1720	1654	17.29
7	A	1447	1391	14.36
8	A	1409	1354	5.99
9	A	1366	1313	3.56
10	A	1243	1195	0.48
11	A	1113	1070	0.02
12	A	971	933	16.65
13	A	925	889	2.92
14	A	665	639	1.82
15	A	389	374	0.11
16	A	153	147	4.12
17	A	3122	3000	6.45
18	A	1445	1389	8.88
19	A	1050	1010	0.03
20	A	980	942	0.64
21	A	748	719	33.92
22	A	534	513	2.70
23	A	291	280	2.75
24	A	167	161	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.216	0.245	0.000
N2	-2.215	-0.352	0.000
C3	0.000	0.992	0.000
H4	-0.103	2.078	0.000
C5	1.211	0.412	0.000
H6	2.079	1.077	0.000
C7	1.477	-1.049	0.000
H8	0.550	-1.635	0.000
H9	2.074	-1.330	0.881
H10	2.074	-1.330	-0.881

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1632	1.4272	2.1441	2.4325	3.3985	2.9882	2.5796	3.7527	3.7527
N2	1.1632		2.5903	3.2187	3.5094	4.5251	3.7573	3.0482	4.4863	4.4863
C3	1.4272	2.5903		1.0906	1.3421	2.0806	2.5194	2.6838	3.2355	3.2355
H4	2.1441	3.2187	1.0906		2.1211	2.4004	3.5033	3.7696	4.1385	4.1385
C5	2.4325	3.5094	1.3421	2.1211		1.0936	1.4854	2.1511	2.1348	2.1348
H6	3.3985	4.5251	2.0806	2.4004	1.0936		2.2095	3.1132	2.5632	2.5632
C7	2.9882	3.7573	2.5194	3.5033	1.4854	2.2095		1.0968	1.1009	1.1009
H8	2.5796	3.0482	2.6838	3.7696	2.1511	3.1132	1.0968		1.7867	1.7867
H9	3.7527	4.4863	3.2355	4.1385	2.1348	2.5632	1.1009	1.7867		1.7629
H10	3.7527	4.4863	3.2355	4.1385	2.1348	2.5632	1.1009	1.7867	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.126	C1	C3	C5	122.865
N2	C1	C3	179.307	C3	C5	H6	116.977
C3	C5	C7	125.930	H4	C3	C5	121.009
C5	C7	H8	111.948	C5	C7	H9	110.382
C5	C7	H10	110.382	H6	C5	C7	117.093
H8	C7	H9	108.779	H8	C7	H10	108.779
H9	C7	H10	106.394

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

using model chemistry: B1B95/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	-0.061
2	N	-0.126
3	C	0.004
4	H	0.046
5	C	-0.071
6	H	0.023
7	C	0.001
8	H	0.061
9	H	0.061
10	H	0.061

	x	y	z	Total
	3.878	1.074	0.000	4.024
CHELPG
AIM
ESP

	x	y	z
x	10.118	-0.136	0.000
y	-0.136	6.660	0.000
z	0.000	0.000	3.940

<r²>	125.448
(<r²>)^1/2	11.200

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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