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	hartrees
Energy at 0K	-210.164879
Energy at 298.15K	-210.169442
Nuclear repulsion energy	141.121919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3092	4.11
2	A	3159	3064	8.68
3	A	3132	3038	1.74
4	A	3026	2935	10.18
5	A	2333	2263	14.68
6	A	1698	1647	15.99
7	A	1454	1410	13.85
8	A	1412	1370	5.07
9	A	1379	1338	2.49
10	A	1251	1213	0.49
11	A	1116	1083	0.14
12	A	968	939	16.17
13	A	909	882	2.42
14	A	666	646	1.51
15	A	395	383	0.09
16	A	158	153	4.15
17	A	3079	2987	9.58
18	A	1451	1407	8.07
19	A	1056	1025	0.04
20	A	983	953	0.69
21	A	750	727	31.54
22	A	533	517	2.17
23	A	292	283	2.70
24	A	160	155	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.227	0.251	0.000
N2	-2.233	-0.337	0.000
C3	0.000	0.989	0.000
H4	-0.097	2.078	0.000
C5	1.214	0.408	0.000
H6	2.083	1.076	0.000
C7	1.494	-1.060	0.000
H8	0.572	-1.658	0.000
H9	2.095	-1.336	0.884
H10	2.095	-1.336	-0.884

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1651	1.4322	2.1482	2.4469	3.4118	3.0206	2.6238	3.7868	3.7868
N2	1.1651		2.5972	3.2241	3.5271	4.5416	3.7964	3.1008	4.5291	4.5291
C3	1.4322	2.5972		1.0930	1.3464	2.0850	2.5358	2.7087	3.2524	3.2524
H4	2.1482	3.2241	1.0930		2.1234	2.3995	3.5181	3.7958	4.1524	4.1524
C5	2.4469	3.5271	1.3464	2.1234		1.0957	1.4942	2.1640	2.1444	2.1444
H6	3.4118	4.5416	2.0850	2.3995	1.0957		2.2154	3.1240	2.5687	2.5687
C7	3.0206	3.7964	2.5358	3.5181	1.4942	2.2154		1.0992	1.1040	1.1040
H8	2.6238	3.1008	2.7087	3.7958	2.1640	3.1240	1.0992		1.7902	1.7902
H9	3.7868	4.5291	3.2524	4.1524	2.1444	2.5687	1.1040	1.7902		1.7674
H10	3.7868	4.5291	3.2524	4.1524	2.1444	2.5687	1.1040	1.7902	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.924	C1	C3	C5	123.408
N2	C1	C3	179.304	C3	C5	H6	116.875
C3	C5	C7	126.352	H4	C3	C5	120.668
C5	C7	H8	112.219	C5	C7	H9	110.346
C5	C7	H10	110.346	H6	C5	C7	116.773
H8	C7	H9	108.694	H8	C7	H10	108.694
H9	C7	H10	106.347

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

using model chemistry: B3LYP/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	-0.082
2	N	-0.106
3	C	0.022
4	H	0.030
5	C	-0.046
6	H	0.007
7	C	0.027
8	H	0.050
9	H	0.049
10	H	0.049

	x	y	z	Total
	3.883	1.059	0.000	4.025
CHELPG
AIM
ESP

	x	y	z
x	10.247	-0.160	0.000
y	-0.160	6.676	0.000
z	0.000	0.000	3.952

<r²>	127.066
(<r²>)^1/2	11.272

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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