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	hartrees
Energy at 0K	-248.151614
Energy at 298.15K	-248.156772
Nuclear repulsion energy	199.419529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3138	0.02
2	A'	3206	3078	12.72
3	A'	3093	2970	40.63
4	A'	2362	2268	69.41
5	A'	1545	1483	4.06
6	A'	1426	1369	4.84
7	A'	1209	1161	0.43
8	A'	1132	1087	13.56
9	A'	1103	1059	2.79
10	A'	951	913	2.26
11	A'	919	883	42.89
12	A'	827	794	12.80
13	A'	628	603	23.03
14	A'	536	514	0.26
15	A'	429	412	0.80
16	A'	195	187	2.73
17	A"	3208	3080	2.22
18	A"	3099	2975	24.01
19	A"	1482	1423	0.68
20	A"	1314	1262	0.04
21	A"	1150	1104	0.14
22	A"	1081	1037	0.06
23	A"	1029	988	0.44
24	A"	943	905	0.15
25	A"	872	837	0.02
26	A"	557	535	0.30
27	A"	190	182	5.37

Atom	x (Å)	y (Å)	z (Å)
H1	-0.134	0.680	2.074
H2	1.126	1.694	1.211
C3	0.275	1.021	1.131
H4	-0.134	0.680	-2.074
H5	1.126	1.694	-1.211
C6	0.275	1.021	-1.131
C7	0.275	0.036	0.000
H8	-1.751	1.148	0.000
C9	-0.675	1.190	0.000
N10	-0.179	-2.488	0.000
C11	0.019	-1.350	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8335	1.0838	4.1489	3.6623	3.2489	2.2103	2.6713	2.2035	3.7870	2.9067
H2	1.8335		1.0881	3.6623	2.4225	2.5809	2.2228	3.1692	2.2286	4.5453	3.4586
C3	1.0838	1.0881		3.2489	2.5809	2.2611	1.4995	2.3236	1.4864	3.7144	2.6395
H4	4.1489	3.6623	3.2489		1.8335	1.0838	2.2103	2.6713	2.2035	3.7870	2.9067
H5	3.6623	2.4225	2.5809	1.8335		1.0881	2.2228	3.1692	2.2286	4.5453	3.4586
C6	3.2489	2.5809	2.2611	1.0838	1.0881		1.4995	2.3236	1.4864	3.7144	2.6395
C7	2.2103	2.2228	1.4995	2.2103	2.2228	1.4995		2.3110	1.4945	2.5644	1.4098
H8	2.6713	3.1692	2.3236	2.6713	3.1692	2.3236	2.3110		1.0766	3.9609	3.0610
C9	2.2035	2.2286	1.4864	2.2035	2.2286	1.4864	1.4945	1.0766		3.7107	2.6328
N10	3.7870	4.5453	3.7144	3.7870	4.5453	3.7144	2.5644	3.9609	3.7107		1.1546
C11	2.9067	3.4586	2.6395	2.9067	3.4586	2.6395	1.4098	3.0610	2.6328	1.1546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.170	H1	C3	C7	116.744
H1	C3	C9	117.173	H2	C3	C7	117.535
H2	C3	C9	119.101	C3	C7	C6	97.868
C3	C7	C9	59.533	C3	C7	C11	130.237
C3	C9	C6	99.030	C3	C9	C7	60.399
C3	C9	H8	129.374	H4	C6	H5	115.170
H4	C6	C7	116.744	H4	C6	C9	117.173
H5	C6	C7	117.535	H5	C6	C9	119.101
C6	C7	C9	59.533	C6	C7	C11	130.237
C6	C9	C7	60.399	C6	C9	H8	129.374
C7	C3	C9	60.068	C7	C6	C9	60.068
C7	C9	H8	127.251	C7	C11	N10	179.349
C9	C7	C11	130.030

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

using model chemistry: B1B95/6-311G**

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	0.155
2	H	0.140
3	C	-0.153
4	H	0.155
5	H	0.140
6	C	-0.153
7	C	-0.115
8	H	0.149
9	C	-0.127
10	N	-0.252
11	C	0.060

	x	y	z	Total
	-0.122	4.020	0.000	4.022
CHELPG
AIM
ESP

	x	y	z
x	6.183	0.422	0.000
y	0.422	10.398	0.000
z	0.000	0.000	7.268

<r²>	143.268
(<r²>)^1/2	11.969

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

using model chemistry: B1B95/6-311G**

States and conformations

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