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	hartrees
Energy at 0K	-248.005455
Energy at 298.15K	-248.010633
HF Energy	-248.005455
Nuclear repulsion energy	199.630211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3144	0.09
2	A'	3206	3081	9.45
3	A'	3096	2976	35.62
4	A'	2362	2270	74.87
5	A'	1544	1484	4.19
6	A'	1427	1372	4.84
7	A'	1211	1164	0.48
8	A'	1139	1094	12.92
9	A'	1110	1067	3.61
10	A'	957	920	0.72
11	A'	922	886	44.41
12	A'	834	801	12.34
13	A'	628	603	22.51
14	A'	537	516	0.26
15	A'	432	415	0.76
16	A'	196	188	2.97
17	A"	3208	3083	1.20
18	A"	3102	2981	22.45
19	A"	1484	1427	0.96
20	A"	1315	1264	0.05
21	A"	1154	1110	0.14
22	A"	1087	1045	0.03
23	A"	1033	993	0.63
24	A"	946	909	0.09
25	A"	872	838	0.03
26	A"	558	537	0.23
27	A"	189	182	5.71

Atom	x (Å)	y (Å)	z (Å)
H1	-0.417	0.447	2.008
H2	0.709	1.840	1.468
C3	0.170	0.929	1.234
H4	-0.417	0.447	-2.008
H5	0.709	1.840	-1.468
C6	0.170	0.929	-1.234
C7	0.562	0.143	0.000
H8	-1.575	0.403	0.000
C9	-0.721	1.067	0.000
N10	-0.158	-2.309	0.000
C11	0.170	-1.204	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8704	1.0839	4.0153	3.9101	3.3299	2.2542	2.3178	2.1229	3.4195	2.6650
H2	1.8704		1.0838	3.9101	2.9364	2.9025	2.2487	3.0712	2.1900	4.4855	3.4225
C3	1.0839	1.0838		3.3299	2.9025	2.4689	1.5150	2.2007	1.5283	3.4808	2.4648
H4	4.0153	3.9101	3.3299		1.8704	1.0839	2.2542	2.3178	2.1229	3.4195	2.6650
H5	3.9101	2.9364	2.9025	1.8704		1.0838	2.2487	3.0712	2.1900	4.4855	3.4225
C6	3.3299	2.9025	2.4689	1.0839	1.0838		1.5150	2.2007	1.5283	3.4808	2.4648
C7	2.2542	2.2487	1.5150	2.2542	2.2487	1.5150		2.1522	1.5805	2.5555	1.4032
H8	2.3178	3.0712	2.2007	2.3178	3.0712	2.2007	2.1522		1.0813	3.0599	2.3723
C9	2.1229	2.1900	1.5283	2.1229	2.1900	1.5283	1.5805	1.0813		3.4222	2.4394
N10	3.4195	4.4855	3.4808	3.4195	4.4855	3.4808	2.5555	3.0599	3.4222		1.1523
C11	2.6650	3.4225	2.4648	2.6650	3.4225	2.4648	1.4032	2.3723	2.4394	1.1523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.286	H1	C3	C7	119.379
H1	C3	C9	107.502	H2	C3	C7	118.892
H2	C3	C9	112.842	C3	C7	C6	109.133
C3	C7	C9	59.126	C3	C7	C11	115.208
C3	C9	C6	107.747	C3	C9	C7	58.303
C3	C9	H8	113.883	H4	C6	H5	119.286
H4	C6	C7	119.379	H4	C6	C9	107.502
H5	C6	C7	118.892	H5	C6	C9	112.842
C6	C7	C9	59.126	C6	C7	C11	115.208
C6	C9	C7	58.303	C6	C9	H8	113.883
C7	C3	C9	62.571	C7	C6	C9	62.571
C7	C9	H8	106.395	C7	C11	N10	179.684
C9	C7	C11	109.544

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

using model chemistry: HSEh1PBE/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	0.117
2	H	0.108
3	C	-0.201
4	H	0.117
5	H	0.108
6	C	-0.201
7	C	0.037
8	H	0.144
9	C	-0.071
10	N	-0.114
11	C	-0.042

	x	y	z	Total
	-0.088	4.131	0.000	4.132
CHELPG
AIM
ESP

	x	y	z
x	6.637	0.356	0.000
y	0.356	10.824	0.000
z	0.000	0.000	7.666

<r²>	143.126
(<r²>)^1/2	11.964

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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