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	hartrees
Energy at 0K	-246.707036
Energy at 298.15K	-246.712348
HF Energy	-246.707036
Nuclear repulsion energy	197.493945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3166	1.80
2	A'	3268	3096	2.90
3	A'	3138	2972	17.09
4	A'	2396	2269	51.22
5	A'	1569	1486	3.03
6	A'	1443	1367	8.70
7	A'	1211	1147	2.57
8	A'	1187	1124	27.72
9	A'	1128	1068	3.27
10	A'	987	935	0.99
11	A'	942	892	37.40
12	A'	874	828	11.02
13	A'	627	594	13.04
14	A'	590	558	8.67
15	A'	457	433	2.28
16	A'	215	204	1.62
17	A"	3270	3097	0.84
18	A"	3143	2977	8.19
19	A"	1528	1447	1.05
20	A"	1296	1228	0.00
21	A"	1187	1125	0.28
22	A"	1118	1059	0.02
23	A"	1047	992	0.16
24	A"	971	920	0.72
25	A"	853	808	0.06
26	A"	605	573	0.55
27	A"	200	189	3.82

Atom	x (Å)	y (Å)	z (Å)
H1	-0.174	0.694	2.087
H2	1.049	1.745	1.193
C3	0.219	1.046	1.139
H4	-0.174	0.694	-2.087
H5	1.049	1.745	-1.193
C6	0.219	1.046	-1.139
C7	0.219	0.035	0.000
H8	-1.844	1.171	0.000
C9	-0.771	1.171	0.000
N10	0.018	-2.523	0.000
C11	0.110	-1.364	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8437	1.0847	4.1735	3.6543	3.2686	2.2233	2.7148	2.2223	3.8396	2.9445
H2	1.8437		1.0864	3.6543	2.3853	2.5717	2.2438	3.1812	2.2502	4.5498	3.4594
C3	1.0847	1.0864		3.2686	2.5717	2.2779	1.5231	2.3593	1.5140	3.7521	2.6678
H4	4.1735	3.6543	3.2686		1.8437	1.0847	2.2233	2.7148	2.2223	3.8396	2.9445
H5	3.6543	2.3853	2.5717	1.8437		1.0864	2.2438	3.1812	2.2502	4.5498	3.4594
C6	3.2686	2.5717	2.2779	1.0847	1.0864		1.5231	2.3593	1.5140	3.7521	2.6678
C7	2.2233	2.2438	1.5231	2.2233	2.2438	1.5231		2.3547	1.5069	2.5661	1.4031
H8	2.7148	3.1812	2.3593	2.7148	3.1812	2.3593	2.3547		1.0728	4.1367	3.2002
C9	2.2223	2.2502	1.5140	2.2223	2.2502	1.5140	1.5069	1.0728		3.7778	2.6837
N10	3.8396	4.5498	3.7521	3.8396	4.5498	3.7521	2.5661	4.1367	3.7778		1.1631
C11	2.9445	3.4594	2.6678	2.9445	3.4594	2.6678	1.4031	3.2002	2.6837	1.1631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.247	H1	C3	C7	115.970
H1	C3	C9	116.585	H2	C3	C7	117.630
H2	C3	C9	118.925	C3	C7	C6	96.800
C3	C7	C9	59.955	C3	C7	C11	131.446
C3	C9	C6	97.574	C3	C9	C7	60.552
C3	C9	H8	130.816	H4	C6	H5	116.247
H4	C6	C7	115.970	H4	C6	C9	116.585
H5	C6	C7	117.630	H5	C6	C9	118.925
C6	C7	C9	59.955	C6	C7	C11	131.446
C6	C9	C7	60.552	C6	C9	H8	130.816
C7	C3	C9	59.493	C7	C6	C9	59.493
C7	C9	H8	131.039	C7	C11	N10	179.927
C9	C7	C11	134.483

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

using model chemistry: M06-2X/3-21G*

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	0.241
2	H	0.224
3	C	-0.255
4	H	0.241
5	H	0.224
6	C	-0.255
7	C	-0.162
8	H	0.233
9	C	-0.221
10	N	-0.463
11	C	0.193

	x	y	z	Total
	-0.555	3.809	0.000	3.849
CHELPG
AIM
ESP

	x	y	z
x	5.190	0.037	0.000
y	0.037	9.194	0.000
z	0.000	0.000	6.413

<r²>	146.123
(<r²>)^1/2	12.088

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

using model chemistry: M06-2X/3-21G*

States and conformations

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