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	hartrees
Energy at 0K	-40.681464
Energy at 298.15K	-40.686428
HF Energy	-39.919918
Nuclear repulsion energy	99.140882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3116	0.14
2	A'	3257	3092	16.17
3	A'	3135	2977	26.59
4	A'	2171	2061	24.14
5	A'	1567	1488	1.74
6	A'	1424	1352	2.77
7	A'	1209	1148	0.04
8	A'	1154	1095	17.19
9	A'	1110	1053	4.09
10	A'	967	918	3.79
11	A'	898	853	51.94
12	A'	768	729	19.07
13	A'	613	582	24.66
14	A'	481	456	0.23
15	A'	413	392	1.86
16	A'	174	165	1.69
17	A"	3260	3095	2.58
18	A"	3141	2983	29.31
19	A"	1523	1446	0.28
20	A"	1317	1251	0.02
21	A"	1174	1114	0.18
22	A"	1113	1056	0.04
23	A"	1049	996	0.04
24	A"	951	902	0.21
25	A"	888	843	0.01
26	A"	517	490	1.21
27	A"	178	169	4.50

Atom	x (Å)	y (Å)	z (Å)
H1	-0.684	-0.040	2.096
H2	-1.554	1.371	1.252
C3	-0.987	0.433	1.153
H4	-0.684	-0.040	-2.096
H5	-1.554	1.371	-1.252
C6	-0.987	0.433	-1.153
C7	0.000	0.321	0.000
H8	-1.361	-1.590	0.000
C9	-1.307	-0.500	0.000
N10	2.487	-0.584	0.000
C11	1.351	-0.185	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8600	1.0978	4.1924	3.7355	3.2972	2.2344	2.6933	2.2346	3.8406	2.9255
H2	1.8600		1.1003	3.7355	2.5031	2.6423	2.2548	3.2198	2.2641	4.6609	3.5255
C3	1.0978	1.1003		3.2972	2.6423	2.3056	1.5215	2.3583	1.5174	3.7991	2.6789
H4	4.1924	3.7355	3.2972		1.8600	1.0978	2.2344	2.6933	2.2346	3.8406	2.9255
H5	3.7355	2.5031	2.6423	1.8600		1.1003	2.2548	3.2198	2.2641	4.6609	3.5255
C6	3.2972	2.6423	2.3056	1.0978	1.1003		1.5215	2.3583	1.5174	3.7991	2.6789
C7	2.2344	2.2548	1.5215	2.2344	2.2548	1.5215		2.3457	1.5434	2.6470	1.4429
H8	2.6933	3.2198	2.3583	2.6933	3.2198	2.3583	2.3457		1.0912	3.9773	3.0543
C9	2.2346	2.2641	1.5174	2.2346	2.2641	1.5174	1.5434	1.0912		3.7954	2.6769
N10	3.8406	4.6609	3.7991	3.8406	4.6609	3.7991	2.6470	3.9773	3.7954		1.2043
C11	2.9255	3.5255	2.6789	2.9255	3.5255	2.6789	1.4429	3.0543	2.6769	1.2043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.599	H1	C3	C7	116.152
H1	C3	C9	116.487	H2	C3	C7	117.745
H2	C3	C9	118.885	C3	C7	C6	98.522
C3	C7	C9	59.346	C3	C7	C11	129.283
C3	C9	C6	98.880	C3	C9	C7	59.607
C3	C9	H8	128.656	H4	C6	H5	115.599
H4	C6	C7	116.152	H4	C6	C9	116.487
H5	C6	C7	117.745	H5	C6	C9	118.885
C6	C7	C9	59.346	C6	C7	C11	129.283
C6	C9	C7	59.607	C6	C9	H8	128.656
C7	C3	C9	61.046	C7	C6	C9	61.046
C7	C9	H8	124.951	C7	C11	N10	178.851
C9	C7	C11	127.347

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

using model chemistry: MP2/CEP-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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All results from a given calculation for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile)

using model chemistry: MP2/CEP-31G*

States and conformations

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