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	hartrees
Energy at 0K	-248.201115
Energy at 298.15K	-248.206217
Nuclear repulsion energy	198.134609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3137	0.14
2	A'	3199	3073	12.33
3	A'	3091	2970	40.91
4	A'	2347	2255	67.97
5	A'	1551	1490	3.82
6	A'	1415	1360	4.48
7	A'	1204	1157	0.70
8	A'	1149	1104	9.01
9	A'	1108	1065	4.36
10	A'	954	917	2.20
11	A'	907	872	43.89
12	A'	792	761	6.29
13	A'	618	594	23.62
14	A'	525	505	0.57
15	A'	430	413	0.87
16	A'	195	187	2.97
17	A"	3201	3075	2.88
18	A"	3094	2973	23.96
19	A"	1504	1445	0.02
20	A"	1308	1257	0.00
21	A"	1154	1109	0.12
22	A"	1097	1054	0.12
23	A"	1034	993	0.48
24	A"	949	912	0.02
25	A"	856	823	0.05
26	A"	549	528	0.25
27	A"	190	183	5.72

Atom	x (Å)	y (Å)	z (Å)
H1	-0.693	-0.055	2.084
H2	-1.539	1.337	1.241
C3	-0.981	0.404	1.141
H4	-0.693	-0.055	-2.084
H5	-1.539	1.337	-1.241
C6	-0.981	0.404	-1.141
C7	0.000	0.285	0.000
H8	-1.378	-1.589	0.000
C9	-1.281	-0.513	0.000
N10	2.460	-0.502	0.000
C11	1.347	-0.157	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8342	1.0874	4.1672	3.7019	3.2697	2.2221	2.6762	2.2128	3.8055	2.9182
H2	1.8342		1.0916	3.7019	2.4812	2.6178	2.2393	3.1820	2.2424	4.5728	3.4790
C3	1.0874	1.0916		3.2697	2.6178	2.2817	1.5094	2.3302	1.4941	3.7365	2.6530
H4	4.1672	3.7019	3.2697		1.8342	1.0874	2.2221	2.6762	2.2128	3.8055	2.9182
H5	3.7019	2.4812	2.6178	1.8342		1.0916	2.2393	3.1820	2.2424	4.5728	3.4790
C6	3.2697	2.6178	2.2817	1.0874	1.0916		1.5094	2.3302	1.4941	3.7365	2.6530
C7	2.2221	2.2393	1.5094	2.2221	2.2393	1.5094		2.3256	1.5090	2.5825	1.4181
H8	2.6762	3.1820	2.3302	2.6762	3.1820	2.3302	2.3256		1.0801	3.9884	3.0782
C9	2.2128	2.2424	1.4941	2.2128	2.2424	1.4941	1.5090	1.0801		3.7405	2.6521
N10	3.8055	4.5728	3.7365	3.8055	4.5728	3.7365	2.5825	3.9884	3.7405		1.1645
C11	2.9182	3.4790	2.6530	2.9182	3.4790	2.6530	1.4181	3.0782	2.6521	1.1645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.644	H1	C3	C7	116.731
H1	C3	C9	117.127	H2	C3	C7	117.950
H2	C3	C9	119.461	C3	C7	C6	98.194
C3	C7	C9	59.337	C3	C7	C11	129.957
C3	C9	C6	99.565	C3	C9	C7	60.347
C3	C9	H8	128.996	H4	C6	H5	114.644
H4	C6	C7	116.731	H4	C6	C9	117.127
H5	C6	C7	117.950	H5	C6	C9	119.461
C6	C7	C9	59.337	C6	C7	C11	129.957
C6	C9	C7	60.347	C6	C9	H8	128.996
C7	C3	C9	60.316	C7	C6	C9	60.316
C7	C9	H8	127.068	C7	C11	N10	179.045
C9	C7	C11	129.912

All results from a given calculation for C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: B3LYP/6-31G**

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	H	0.134
2	H	0.117
3	C	-0.217
4	H	0.134
5	H	0.117
6	C	-0.217
7	C	0.033
8	H	0.134
9	C	-0.054
10	N	-0.487
11	C	0.304

	x	y	z	Total
	-4.013	0.399	0.000	4.033
CHELPG
AIM
ESP

	x	y	z
x	9.895	-1.008	0.000
y	-1.008	5.993	0.000
z	0.000	0.000	6.914

<r²>	144.695
(<r²>)^1/2	12.029

All results from a given calculation for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₅N (Bicyclo[1.1.0]butane-1-carbonitrile)