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	hartrees
Energy at 0K	-247.883452
Energy at 298.15K	-247.888419
Nuclear repulsion energy	197.251401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3156	0.22
2	A'	3137	3093	10.08
3	A'	3028	2985	41.66
4	A'	2260	2228	64.41
5	A'	1512	1490	3.47
6	A'	1387	1367	3.77
7	A'	1179	1162	0.53
8	A'	1110	1094	11.79
9	A'	1081	1066	3.43
10	A'	928	915	7.40
11	A'	890	877	37.63
12	A'	768	757	8.60
13	A'	615	606	19.94
14	A'	508	500	0.32
15	A'	416	410	0.97
16	A'	189	186	2.73
17	A"	3140	3095	3.04
18	A"	3032	2989	22.75
19	A"	1463	1442	0.12
20	A"	1280	1262	0.01
21	A"	1125	1109	0.12
22	A"	1058	1043	0.14
23	A"	1008	994	0.41
24	A"	926	913	0.11
25	A"	845	833	0.01
26	A"	535	527	0.44
27	A"	183	181	4.98

Atom	x (Å)	y (Å)	z (Å)
H1	-0.132	0.680	2.094
H2	1.164	1.689	1.242
C3	0.293	1.023	1.144
H4	-0.132	0.680	-2.094
H5	1.164	1.689	-1.242
C6	0.293	1.023	-1.144
C7	0.293	0.030	0.000
H8	-1.742	1.175	0.000
C9	-0.654	1.222	0.000
N10	-0.234	-2.511	0.000
C11	-0.004	-1.356	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8503	1.0962	4.1885	3.7189	3.2838	2.2337	2.6875	2.2252	3.8183	2.9237
H2	1.8503		1.1008	3.7189	2.4846	2.6259	2.2482	3.2020	2.2509	4.5977	3.4898
C3	1.0962	1.1008		3.2838	2.6259	2.2876	1.5146	2.3396	1.4983	3.7516	2.6561
H4	4.1885	3.7189	3.2838		1.8503	1.0962	2.2337	2.6875	2.2252	3.8183	2.9237
H5	3.7189	2.4846	2.6259	1.8503		1.1008	2.2482	3.2020	2.2509	4.5977	3.4898
C6	3.2838	2.6259	2.2876	1.0962	1.1008		1.5146	2.3396	1.4983	3.7516	2.6561
C7	2.2337	2.2482	1.5146	2.2337	2.2482	1.5146		2.3352	1.5222	2.5951	1.4173
H8	2.6875	3.2020	2.3396	2.6875	3.2020	2.3396	2.3352		1.0891	3.9826	3.0706
C9	2.2252	2.2509	1.4983	2.2252	2.2509	1.4983	1.5222	1.0891		3.7562	2.6584
N10	3.8183	4.5977	3.7516	3.8183	4.5977	3.7516	2.5951	3.9826	3.7562		1.1778
C11	2.9237	3.4898	2.6561	2.9237	3.4898	2.6561	1.4173	3.0706	2.6584	1.1778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.740	H1	C3	C7	116.730
H1	C3	C9	117.267	H2	C3	C7	117.665
H2	C3	C9	119.216	C3	C7	C6	98.078
C3	C7	C9	59.123	C3	C7	C11	129.868
C3	C9	C6	99.530	C3	C9	C7	60.186
C3	C9	H8	128.748	H4	C6	H5	114.740
H4	C6	C7	116.730	H4	C6	C9	117.267
H5	C6	C7	117.665	H5	C6	C9	119.216
C6	C7	C9	59.123	C6	C7	C11	129.868
C6	C9	C7	60.186	C6	C9	H8	128.748
C7	C3	C9	60.691	C7	C6	C9	60.691
C7	C9	H8	126.026	C7	C11	N10	179.207
C9	C7	C11	129.439

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

using model chemistry: PBEPBE/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	0.188
2	H	0.173
3	C	-0.351
4	H	0.188
5	H	0.173
6	C	-0.351
7	C	0.051
8	H	0.191
9	C	-0.089
10	N	-0.484
11	C	0.311

	x	y	z	Total
	-0.057	3.976	0.000	3.976
CHELPG
AIM
ESP

	x	y	z
x	5.891	0.625	0.000
y	0.625	10.482	0.000
z	0.000	0.000	7.014

<r²>	145.492
(<r²>)^1/2	12.062

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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