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	hartrees
Energy at 0K	-245.088734
Energy at 298.15K	-245.093575
Nuclear repulsion energy	193.965992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3139	0.80
2	A'	3501	3124	22.76
3	A'	3360	2998	0.01
4	A'	2359	2105	0.12
5	A'	1660	1482	6.55
6	A'	1491	1331	5.57
7	A'	1291	1152	6.44
8	A'	1224	1093	2.25
9	A'	1156	1032	3.51
10	A'	1002	894	14.90
11	A'	958	855	11.99
12	A'	896	799	6.77
13	A'	640	571	4.42
14	A'	522	466	0.56
15	A'	455	406	0.87
16	A'	197	176	1.90
17	A"	3515	3137	3.22
18	A"	3363	3001	1.11
19	A"	1611	1438	0.42
20	A"	1395	1244	0.03
21	A"	1208	1078	0.15
22	A"	1182	1055	0.52
23	A"	1088	971	0.00
24	A"	992	886	0.01
25	A"	927	827	0.03
26	A"	545	486	0.31
27	A"	185	165	3.25

Atom	x (Å)	y (Å)	z (Å)
H1	0.175	-0.727	2.110
H2	-1.063	-1.779	1.221
C3	-0.223	-1.071	1.144
H4	0.175	-0.727	-2.110
H5	-1.063	-1.779	-1.221
C6	-0.223	-1.071	-1.144
C7	-0.223	-0.043	0.000
H8	1.869	-1.225	0.000
C9	0.775	-1.202	0.000
N10	-0.013	2.595	0.000
C11	-0.106	1.398	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8518	1.0991	4.2192	3.7062	3.2962	2.2531	2.7515	2.2443	3.9394	3.0075
H2	1.8518		1.1018	3.7062	2.4429	2.6087	2.2833	3.2249	2.2813	4.6616	3.5366
C3	1.0991	1.1018		3.2962	2.6087	2.2889	1.5383	2.3901	1.5243	3.8459	2.7239
H4	4.2192	3.7062	3.2962		1.8518	1.0991	2.2531	2.7515	2.2443	3.9394	3.0075
H5	3.7062	2.4429	2.6087	1.8518		1.1018	2.2833	3.2249	2.2813	4.6616	3.5366
C6	3.2962	2.6087	2.2889	1.0991	1.1018		1.5383	2.3901	1.5243	3.8459	2.7239
C7	2.2531	2.2833	1.5383	2.2531	2.2833	1.5383		2.4034	1.5300	2.6461	1.4459
H8	2.7515	3.2249	2.3901	2.7515	3.2249	2.3901	2.4034		1.0946	4.2581	3.2835
C9	2.2443	2.2813	1.5243	2.2443	2.2813	1.5243	1.5300	1.0946		3.8779	2.7456
N10	3.9394	4.6616	3.8459	3.9394	4.6616	3.8459	2.6461	4.2581	3.8779		1.2002
C11	3.0075	3.5366	2.7239	3.0075	3.5366	2.7239	1.4459	3.2835	2.7456	1.2002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.575	H1	C3	C7	116.371
H1	C3	C9	116.696	H2	C3	C7	118.806
H2	C3	C9	119.753	C3	C7	C6	96.141
C3	C7	C9	59.576	C3	C7	C11	131.759
C3	C9	C6	97.318	C3	C9	C7	60.484
C3	C9	H8	131.035	H4	C6	H5	114.575
H4	C6	C7	116.371	H4	C6	C9	116.696
H5	C6	C7	118.806	H5	C6	C9	119.753
C6	C7	C9	59.576	C6	C7	C11	131.759
C6	C9	C7	60.484	C6	C9	H8	131.035
C7	C3	C9	59.940	C7	C6	C9	59.940
C7	C9	H8	131.909	C7	C11	N10	179.779
C9	C7	C11	134.605

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

using model chemistry: B3LYP/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	0.097
2	H	0.091
3	C	-0.127
4	H	0.097
5	H	0.091
6	C	-0.127
7	C	-0.034
8	H	0.110
9	C	-0.084
10	N	-0.179
11	C	0.064

	x	y	z	Total
	0.428	-3.090	0.000	3.119
CHELPG
AIM
ESP

	x	y	z
x	3.018	0.016	0.000
y	0.016	6.405	0.000
z	0.000	0.000	3.878

<r²>	149.799
(<r²>)^1/2	12.239

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

using model chemistry: B3LYP/STO-3G

States and conformations

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