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	hartrees
Energy at 0K	-243.555403
Energy at 298.15K	-243.560792
Nuclear repulsion energy	197.492240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3094	0.52
2	A'	3774	3081	32.04
3	A'	3628	2963	0.41
4	A'	2742	2239	0.20
5	A'	1847	1508	5.99
6	A'	1674	1367	1.49
7	A'	1470	1200	3.83
8	A'	1362	1112	0.75
9	A'	1284	1049	2.37
10	A'	1132	925	9.77
11	A'	1124	918	3.02
12	A'	1067	871	17.12
13	A'	711	580	5.66
14	A'	611	499	1.37
15	A'	525	428	0.35
16	A'	231	189	3.37
17	A"	3786	3092	3.44
18	A"	3631	2965	3.91
19	A"	1774	1448	1.79
20	A"	1571	1283	0.21
21	A"	1361	1111	0.41
22	A"	1328	1085	0.26
23	A"	1203	982	0.02
24	A"	1096	895	0.59
25	A"	1054	861	0.16
26	A"	624	510	0.02
27	A"	212	173	4.99

Atom	x (Å)	y (Å)	z (Å)
H1	0.183	-0.725	2.081
H2	-1.002	-1.783	1.188
C3	-0.191	-1.063	1.121
H4	0.183	-0.725	-2.081
H5	-1.002	-1.783	-1.188
C6	-0.191	-1.063	-1.121
C7	-0.191	-0.054	0.000
H8	1.879	-1.185	0.000
C9	0.801	-1.150	0.000
N10	-0.107	2.547	0.000
C11	-0.144	1.391	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8219	1.0841	4.1619	3.6338	3.2414	2.2184	2.7236	2.2119	3.8891	2.9860
H2	1.8219		1.0860	3.6338	2.3751	2.5505	2.2486	3.1726	2.2498	4.5781	3.4955
C3	1.0841	1.0860		3.2414	2.5505	2.2421	1.5084	2.3572	1.4997	3.7813	2.6984
H4	4.1619	3.6338	3.2414		1.8219	1.0841	2.2184	2.7236	2.2119	3.8891	2.9860
H5	3.6338	2.3751	2.5505	1.8219		1.0860	2.2486	3.1726	2.2498	4.5781	3.4955
C6	3.2414	2.5505	2.2421	1.0841	1.0860		1.5084	2.3572	1.4997	3.7813	2.6984
C7	2.2184	2.2486	1.5084	2.2184	2.2486	1.5084		2.3588	1.4784	2.6025	1.4456
H8	2.7236	3.1726	2.3572	2.7236	3.1726	2.3572	2.3588		1.0783	4.2280	3.2751
C9	2.2119	2.2498	1.4997	2.2119	2.2498	1.4997	1.4784	1.0783		3.8071	2.7108
N10	3.8891	4.5781	3.7813	3.8891	4.5781	3.7813	2.6025	4.2280	3.8071		1.1569
C11	2.9860	3.4955	2.6984	2.9860	3.4955	2.6984	1.4456	3.2751	2.7108	1.1569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.186	H1	C3	C7	116.724
H1	C3	C9	116.847	H2	C3	C7	119.264
H2	C3	C9	120.089	C3	C7	C6	96.014
C3	C7	C9	60.268	C3	C7	C11	131.965
C3	C9	C6	96.758	C3	C9	C7	60.858
C3	C9	H8	131.545	H4	C6	H5	114.186
H4	C6	C7	116.724	H4	C6	C9	116.847
H5	C6	C7	119.264	H5	C6	C9	120.089
C6	C7	C9	60.268	C6	C7	C11	131.965
C6	C9	C7	60.858	C6	C9	H8	131.545
C7	C3	C9	58.874	C7	C6	C9	58.874
C7	C9	H8	134.028	C7	C11	N10	179.910
C9	C7	C11	135.962

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

using model chemistry: HF/STO-3G

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	0.081
2	H	0.075
3	C	-0.094
4	H	0.081
5	H	0.075
6	C	-0.094
7	C	-0.035
8	H	0.097
9	C	-0.076
10	N	-0.188
11	C	0.078

	x	y	z	Total
	0.520	-3.065	0.000	3.109
CHELPG
AIM
ESP

	x	y	z
x	2.890	-0.068	0.000
y	-0.068	5.533	0.000
z	0.000	0.000	3.742

<r²>	146.205
(<r²>)^1/2	12.092

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

using model chemistry: HF/STO-3G

States and conformations

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