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	hartrees
Energy at 0K	-246.783104
Energy at 298.15K	-246.788117
Nuclear repulsion energy	198.968176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3147	0.48
2	A'	3144	3085	5.76
3	A'	3029	2972	30.81
4	A'	2311	2268	71.17
5	A'	1516	1488	4.33
6	A'	1404	1378	4.50
7	A'	1192	1170	0.53
8	A'	1100	1080	14.35
9	A'	1079	1059	2.79
10	A'	927	910	13.43
11	A'	907	890	33.71
12	A'	806	791	11.52
13	A'	634	622	20.61
14	A'	516	507	0.38
15	A'	422	414	0.96
16	A'	190	186	2.99
17	A"	3147	3088	0.49
18	A"	3036	2979	14.33
19	A"	1441	1414	1.85
20	A"	1299	1275	0.32
21	A"	1125	1104	0.34
22	A"	1048	1028	0.12
23	A"	1004	986	0.58
24	A"	925	908	0.37
25	A"	861	845	0.01
26	A"	538	528	0.21
27	A"	182	178	5.24

Atom	x (Å)	y (Å)	z (Å)
H1	-0.128	0.676	2.086
H2	1.154	1.692	1.213
C3	0.286	1.018	1.130
H4	-0.128	0.676	-2.086
H5	1.154	1.692	-1.213
C6	0.286	1.018	-1.130
C7	0.286	0.033	0.000
H8	-1.747	1.148	0.000
C9	-0.658	1.199	0.000
N10	-0.219	-2.491	0.000
C11	0.004	-1.342	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8541	1.0969	4.1725	3.6821	3.2604	2.2223	2.6824	2.2151	3.7939	2.9055
H2	1.8541		1.1018	3.6821	2.4254	2.5873	2.2308	3.1905	2.2353	4.5665	3.4635
C3	1.0969	1.1018		3.2604	2.5873	2.2594	1.4989	2.3294	1.4836	3.7206	2.6310
H4	4.1725	3.6821	3.2604		1.8541	1.0969	2.2223	2.6824	2.2151	3.7939	2.9055
H5	3.6821	2.4254	2.5873	1.8541		1.1018	2.2308	3.1905	2.2353	4.5665	3.4635
C6	3.2604	2.5873	2.2594	1.0969	1.1018		1.4989	2.3294	1.4836	3.7206	2.6310
C7	2.2223	2.2308	1.4989	2.2223	2.2308	1.4989		2.3190	1.5009	2.5737	1.4029
H8	2.6824	3.1905	2.3294	2.6824	3.1905	2.3294	2.3190		1.0898	3.9470	3.0434
C9	2.2151	2.2353	1.4836	2.2151	2.2353	1.4836	1.5009	1.0898		3.7163	2.6254
N10	3.7939	4.5665	3.7206	3.7939	4.5665	3.7206	2.5737	3.9470	3.7163		1.1709
C11	2.9055	3.4635	2.6310	2.9055	3.4635	2.6310	1.4029	3.0434	2.6254	1.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.966	H1	C3	C7	116.921
H1	C3	C9	117.495	H2	C3	C7	117.319
H2	C3	C9	118.928	C3	C7	C6	97.821
C3	C7	C9	59.280	C3	C7	C11	130.071
C3	C9	C6	99.188	C3	C9	C7	60.291
C3	C9	H8	129.061	H4	C6	H5	114.966
H4	C6	C7	116.921	H4	C6	C9	117.495
H5	C6	C7	117.319	H5	C6	C9	118.928
C6	C7	C9	59.280	C6	C7	C11	130.071
C6	C9	C7	60.291	C6	C9	H8	129.061
C7	C3	C9	60.429	C7	C6	C9	60.429
C7	C9	H8	126.316	C7	C11	N10	179.325
C9	C7	C11	129.380

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

using model chemistry: LSDA/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	0.204
2	H	0.188
3	C	-0.409
4	H	0.204
5	H	0.188
6	C	-0.409
7	C	0.098
8	H	0.208
9	C	-0.083
10	N	-0.451
11	C	0.263

	x	y	z	Total
	-0.085	4.023	0.000	4.024
CHELPG
AIM
ESP

	x	y	z
x	5.860	0.645	0.000
y	0.645	10.317	0.000
z	0.000	0.000	6.946

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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