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	hartrees
Energy at 0K	-248.144249
Energy at 298.15K	-248.149392
Nuclear repulsion energy	199.403543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3135	0.41
2	A'	3207	3074	14.94
3	A'	3095	2967	47.27
4	A'	2362	2264	70.92
5	A'	1552	1488	3.68
6	A'	1431	1372	5.18
7	A'	1216	1166	0.45
8	A'	1135	1088	13.87
9	A'	1110	1064	2.85
10	A'	956	917	2.43
11	A'	921	883	45.45
12	A'	820	786	12.68
13	A'	629	603	24.02
14	A'	535	513	0.25
15	A'	429	411	0.87
16	A'	193	185	2.84
17	A"	3209	3077	4.03
18	A"	3100	2972	28.45
19	A"	1495	1433	0.55
20	A"	1320	1266	0.06
21	A"	1156	1108	0.10
22	A"	1084	1039	0.09
23	A"	1037	994	0.51
24	A"	947	908	0.14
25	A"	876	840	0.02
26	A"	557	534	0.33
27	A"	190	182	5.48

Atom	x (Å)	y (Å)	z (Å)
H1	-0.130	0.680	2.075
H2	1.136	1.688	1.217
C3	0.282	1.019	1.131
H4	-0.130	0.680	-2.075
H5	1.136	1.688	-1.217
C6	0.282	1.019	-1.131
C7	0.282	0.034	0.000
H8	-1.742	1.145	0.000
C9	-0.665	1.196	0.000
N10	-0.201	-2.484	0.000
C11	0.010	-1.349	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8317	1.0843	4.1501	3.6686	3.2501	2.2118	2.6683	2.2043	3.7843	2.9053
H2	1.8317		1.0886	3.6686	2.4345	2.5869	2.2241	3.1711	2.2290	4.5470	3.4601
C3	1.0843	1.0886		3.2501	2.5869	2.2620	1.4995	2.3213	1.4857	3.7125	2.6380
H4	4.1501	3.6686	3.2501		1.8317	1.0843	2.2118	2.6683	2.2043	3.7843	2.9053
H5	3.6686	2.4345	2.5869	1.8317		1.0886	2.2241	3.1711	2.2290	4.5470	3.4601
C6	3.2501	2.5869	2.2620	1.0843	1.0886		1.4995	2.3213	1.4857	3.7125	2.6380
C7	2.2118	2.2241	1.4995	2.2118	2.2241	1.4995		2.3083	1.4989	2.5641	1.4095
H8	2.6683	3.1711	2.3213	2.6683	3.1711	2.3213	2.3083		1.0774	3.9432	3.0479
C9	2.2043	2.2290	1.4857	2.2043	2.2290	1.4857	1.4989	1.0774		3.7094	2.6330
N10	3.7843	4.5470	3.7125	3.7843	4.5470	3.7125	2.5641	3.9432	3.7094		1.1546
C11	2.9053	3.4601	2.6380	2.9053	3.4601	2.6380	1.4095	3.0479	2.6330	1.1546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.910	H1	C3	C7	116.833
H1	C3	C9	117.264	H2	C3	C7	117.605
H2	C3	C9	119.155	C3	C7	C6	97.916
C3	C7	C9	59.404	C3	C7	C11	130.112
C3	C9	C6	99.150	C3	C9	C7	60.319
C3	C9	H8	129.131	H4	C6	H5	114.910
H4	C6	C7	116.833	H4	C6	C9	117.264
H5	C6	C7	117.605	H5	C6	C9	119.155
C6	C7	C9	59.404	C6	C7	C11	130.112
C6	C9	C7	60.319	C6	C9	H8	129.131
C7	C3	C9	60.277	C7	C6	C9	60.277
C7	C9	H8	126.496	C7	C11	N10	179.400
C9	C7	C11	129.704

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

using model chemistry: B1B95/6-311G*

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	0.250
2	H	0.231
3	C	-0.415
4	H	0.250
5	H	0.231
6	C	-0.415
7	C	-0.001
8	H	0.239
9	C	-0.167
10	N	-0.252
11	C	0.051

	x	y	z	Total
	-0.094	4.010	0.000	4.011
CHELPG
AIM
ESP

	x	y	z
x	6.139	0.464	0.000
y	0.464	10.354	0.000
z	0.000	0.000	7.224

<r²>	143.268
(<r²>)^1/2	11.969

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

using model chemistry: B1B95/6-311G*

States and conformations

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