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	hartrees
Energy at 0K	-248.067599
Energy at 298.15K	-248.072714
HF Energy	-247.739633
Nuclear repulsion energy	198.960477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3143	0.07
2	A'	3212	3081	10.65
3	A'	3104	2978	35.87
4	A'	2272	2180	48.66
5	A'	1546	1483	3.00
6	A'	1414	1356	5.19
7	A'	1204	1155	0.34
8	A'	1149	1102	12.74
9	A'	1111	1066	4.12
10	A'	957	918	1.10
11	A'	906	869	46.20
12	A'	787	755	9.48
13	A'	612	587	23.00
14	A'	520	499	0.23
15	A'	427	410	0.77
16	A'	191	183	2.88
17	A"	3214	3083	1.34
18	A"	3110	2984	23.21
19	A"	1503	1442	0.38
20	A"	1304	1251	0.00
21	A"	1156	1109	0.09
22	A"	1100	1055	0.03
23	A"	1037	995	0.50
24	A"	947	909	0.01
25	A"	859	824	0.04
26	A"	545	523	0.39
27	A"	188	180	5.69

Atom	x (Å)	y (Å)	z (Å)
H1	-0.130	0.677	2.074
H2	1.141	1.683	1.230
C3	0.287	1.019	1.136
H4	-0.130	0.677	-2.074
H5	1.141	1.683	-1.230
C6	0.287	1.019	-1.136
C7	0.287	0.033	0.000
H8	-1.732	1.160	0.000
C9	-0.659	1.205	0.000
N10	-0.217	-2.491	0.000
C11	0.001	-1.350	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8268	1.0815	4.1472	3.6795	3.2546	2.2111	2.6645	2.2041	3.7872	2.9026
H2	1.8268		1.0854	3.6795	2.4599	2.6014	2.2275	3.1686	2.2317	4.5577	3.4649
C3	1.0815	1.0854		3.2546	2.6014	2.2721	1.5039	2.3214	1.4903	3.7229	2.6422
H4	4.1472	3.6795	3.2546		1.8268	1.0815	2.2111	2.6645	2.2041	3.7872	2.9026
H5	3.6795	2.4599	2.6014	1.8268		1.0854	2.2275	3.1686	2.2317	4.5577	3.4649
C6	3.2546	2.6014	2.2721	1.0815	1.0854		1.5039	2.3214	1.4903	3.7229	2.6422
C7	2.2111	2.2275	1.5039	2.2111	2.2275	1.5039		2.3125	1.5063	2.5737	1.4120
H8	2.6645	3.1686	2.3214	2.6645	3.1686	2.3214	2.3125		1.0741	3.9523	3.0499
C9	2.2041	2.2317	1.4903	2.2041	2.2317	1.4903	1.5063	1.0741		3.7220	2.6386
N10	3.7872	4.5577	3.7229	3.7872	4.5577	3.7229	2.5737	3.9523	3.7220		1.1617
C11	2.9026	3.4649	2.6422	2.9026	3.4649	2.6422	1.4120	3.0499	2.6386	1.1617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.930	H1	C3	C7	116.615
H1	C3	C9	117.081	H2	C3	C7	117.787
H2	C3	C9	119.261	C3	C7	C6	98.118
C3	C7	C9	59.350	C3	C7	C11	129.918
C3	C9	C6	99.334	C3	C9	C7	60.247
C3	C9	H8	128.992	H4	C6	H5	114.930
H4	C6	C7	116.615	H4	C6	C9	117.081
H5	C6	C7	117.787	H5	C6	C9	119.261
C6	C7	C9	59.350	C6	C7	C11	129.918
C6	C9	C7	60.247	C6	C9	H8	128.992
C7	C3	C9	60.403	C7	C6	C9	60.403
C7	C9	H8	126.511	C7	C11	N10	179.147
C9	C7	C11	129.387

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.132
2	H	0.121
3	C	-0.243
4	H	0.132
5	H	0.121
6	C	-0.243
7	C	0.051
8	H	0.162
9	C	-0.079
10	N	-0.131
11	C	-0.021

	x	y	z
x	6.666	0.379	0.000
y	0.379	10.789	0.000
z	0.000	0.000	7.674

<r²>	144.069
(<r²>)^1/2	12.003

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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