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	hartrees
Energy at 0K	-248.090835
Energy at 298.15K	-248.095988
Nuclear repulsion energy	199.156991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3138	0.06
2	A'	3238	3074	10.74
3	A'	3128	2969	38.69
4	A'	2388	2267	70.90
5	A'	1572	1492	4.37
6	A'	1446	1372	4.50
7	A'	1227	1165	0.68
8	A'	1153	1095	10.61
9	A'	1120	1063	3.46
10	A'	965	916	2.39
11	A'	932	884	43.83
12	A'	838	796	11.38
13	A'	638	606	21.93
14	A'	532	505	0.70
15	A'	432	411	0.78
16	A'	196	186	2.99
17	A"	3240	3076	2.43
18	A"	3133	2974	21.38
19	A"	1514	1437	0.08
20	A"	1337	1270	0.02
21	A"	1168	1109	0.11
22	A"	1099	1044	0.12
23	A"	1047	993	0.50
24	A"	958	910	0.10
25	A"	886	841	0.02
26	A"	556	528	0.17
27	A"	190	181	5.63

Atom	x (Å)	y (Å)	z (Å)
H1	-0.134	0.683	2.076
H2	1.131	1.694	1.217
C3	0.277	1.022	1.130
H4	-0.134	0.683	-2.076
H5	1.131	1.694	-1.217
C6	0.277	1.022	-1.130
C7	0.277	0.038	0.000
H8	-1.748	1.156	0.000
C9	-0.670	1.195	0.000
N10	-0.188	-2.494	0.000
C11	0.016	-1.352	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8331	1.0856	4.1514	3.6697	3.2500	2.2121	2.6715	2.2042	3.7952	2.9103
H2	1.8331		1.0899	3.6697	2.4345	2.5866	2.2255	3.1716	2.2304	4.5562	3.4639
C3	1.0856	1.0899		3.2500	2.5866	2.2604	1.4988	2.3229	1.4847	3.7227	2.6421
H4	4.1514	3.6697	3.2500		1.8331	1.0856	2.2121	2.6715	2.2042	3.7952	2.9103
H5	3.6697	2.4345	2.5866	1.8331		1.0899	2.2255	3.1716	2.2304	4.5562	3.4639
C6	3.2500	2.5866	2.2604	1.0856	1.0899		1.4988	2.3229	1.4847	3.7227	2.6421
C7	2.2121	2.2255	1.4988	2.2121	2.2255	1.4988		2.3133	1.4954	2.5743	1.4138
H8	2.6715	3.1716	2.3229	2.6715	3.1716	2.3229	2.3133		1.0784	3.9699	3.0664
C9	2.2042	2.2304	1.4847	2.2042	2.2304	1.4847	1.4954	1.0784		3.7205	2.6375
N10	3.7952	4.5562	3.7227	3.7952	4.5562	3.7227	2.5743	3.9699	3.7205		1.1606
C11	2.9103	3.4639	2.6421	2.9103	3.4639	2.6421	1.4138	3.0664	2.6375	1.1606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.837	H1	C3	C7	116.830
H1	C3	C9	117.239	H2	C3	C7	117.704
H2	C3	C9	119.275	C3	C7	C6	97.891
C3	C7	C9	59.456	C3	C7	C11	130.205
C3	C9	C6	99.143	C3	C9	C7	60.387
C3	C9	H8	129.302	H4	C6	H5	114.837
H4	C6	C7	116.830	H4	C6	C9	117.239
H5	C6	C7	117.704	H5	C6	C9	119.275
C6	C7	C9	59.456	C6	C7	C11	130.205
C6	C9	C7	60.387	C6	C9	H8	129.302
C7	C3	C9	60.158	C7	C6	C9	60.158
C7	C9	H8	127.253	C7	C11	N10	179.504
C9	C7	C11	130.070

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

using model chemistry: B1B95/6-31G*

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	0.197
2	H	0.182
3	C	-0.353
4	H	0.197
5	H	0.182
6	C	-0.353
7	C	0.014
8	H	0.205
9	C	-0.109
10	N	-0.472
11	C	0.311

	x	y	z	Total
	-0.130	4.004	0.000	4.006
CHELPG
AIM
ESP

	x	y	z
x	5.717	0.502	0.000
y	0.502	9.906	0.000
z	0.000	0.000	6.799

<r²>	143.401
(<r²>)^1/2	11.975

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

using model chemistry: B1B95/6-31G*

States and conformations

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