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	hartrees
Energy at 0K	-246.634954
Energy at 298.15K	-246.640427
Nuclear repulsion energy	200.092236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3091	0.28
2	A'	3338	3022	16.05
3	A'	3236	2930	40.80
4	A'	2594	2349	77.25
5	A'	1670	1512	4.00
6	A'	1521	1377	3.70
7	A'	1303	1180	2.51
8	A'	1254	1136	5.55
9	A'	1194	1082	6.70
10	A'	1048	949	0.15
11	A'	970	878	44.16
12	A'	916	829	11.65
13	A'	649	587	31.94
14	A'	592	536	1.59
15	A'	466	422	0.75
16	A'	215	195	3.94
17	A"	3338	3023	4.08
18	A"	3238	2932	30.02
19	A"	1617	1465	0.00
20	A"	1409	1276	0.02
21	A"	1248	1131	0.08
22	A"	1196	1083	0.07
23	A"	1115	1010	1.04
24	A"	1014	918	0.01
25	A"	924	836	0.19
26	A"	609	551	0.00
27	A"	209	190	7.94

Atom	x (Å)	y (Å)	z (Å)
H1	-0.699	-0.025	2.067
H2	-1.476	1.383	1.222
C3	-0.962	0.437	1.130
H4	-0.699	-0.025	-2.067
H5	-1.476	1.383	-1.222
C6	-0.962	0.437	-1.130
C7	0.000	0.258	0.000
H8	-1.465	-1.524	0.000
C9	-1.280	-0.471	0.000
N10	2.421	-0.563	0.000
C11	1.348	-0.204	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8157	1.0770	4.1331	3.6608	3.2402	2.1997	2.6655	2.1928	3.7808	2.9142
H2	1.8157		1.0802	3.6608	2.4449	2.5867	2.2223	3.1530	2.2294	4.5241	3.4624
C3	1.0770	1.0802		3.2402	2.5867	2.2596	1.4944	2.3187	1.4846	3.7038	2.6498
H4	4.1331	3.6608	3.2402		1.8157	1.0770	2.1997	2.6655	2.1928	3.7808	2.9142
H5	3.6608	2.4449	2.5867	1.8157		1.0802	2.2223	3.1530	2.2294	4.5241	3.4624
C6	3.2402	2.5867	2.2596	1.0770	1.0802		1.4944	2.3187	1.4846	3.7038	2.6498
C7	2.1997	2.2223	1.4944	2.1997	2.2223	1.4944		2.3066	1.4735	2.5563	1.4249
H8	2.6655	3.1530	2.3187	2.6655	3.1530	2.3187	2.3066		1.0684	4.0031	3.1071
C9	2.1928	2.2294	1.4846	2.1928	2.2294	1.4846	1.4735	1.0684		3.7025	2.6419
N10	3.7808	4.5241	3.7038	3.7808	4.5241	3.7038	2.5563	4.0031	3.7025		1.1314
C11	2.9142	3.4624	2.6498	2.9142	3.4624	2.6498	1.4249	3.1071	2.6419	1.1314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.641	H1	C3	C7	116.689
H1	C3	C9	116.849	H2	C3	C7	118.464
H2	C3	C9	119.905	C3	C7	C6	98.229
C3	C7	C9	60.026	C3	C7	C11	130.363
C3	C9	C6	99.104	C3	C9	C7	60.686
C3	C9	H8	129.797	H4	C6	H5	114.641
H4	C6	C7	116.689	H4	C6	C9	116.849
H5	C6	C7	118.464	H5	C6	C9	119.905
C6	C7	C9	60.026	C6	C7	C11	130.363
C6	C9	C7	60.686	C6	C9	H8	129.797
C7	C3	C9	59.289	C7	C6	C9	59.289
C7	C9	H8	129.614	C7	C11	N10	179.563
C9	C7	C11	131.421

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

using model chemistry: HF/6-31G(2df,p)

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	0.170
2	H	0.153
3	C	-0.299
4	H	0.170
5	H	0.153
6	C	-0.299
7	C	-0.040
8	H	0.188
9	C	-0.150
10	N	-0.253
11	C	0.207

	x	y	z	Total
	-4.167	0.584	0.000	4.208
CHELPG
AIM
ESP

	x	y	z
x	9.125	-0.854	0.000
y	-0.854	6.076	0.000
z	0.000	0.000	6.940

<r²>	143.120
(<r²>)^1/2	11.963

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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