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	hartrees
Energy at 0K	-246.847216
Energy at 298.15K	-246.852269
Nuclear repulsion energy	199.606474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3144	1.03
2	A'	3124	3085	5.99
3	A'	3006	2969	29.16
4	A'	2305	2276	71.75
5	A'	1499	1481	4.30
6	A'	1384	1367	5.40
7	A'	1179	1164	0.29
8	A'	1083	1070	18.43
9	A'	1067	1054	2.70
10	A'	918	906	12.26
11	A'	902	891	34.41
12	A'	807	798	13.93
13	A'	626	619	22.21
14	A'	528	522	0.16
15	A'	424	418	1.09
16	A'	191	188	2.78
17	A"	3127	3088	0.13
18	A"	3015	2978	14.95
19	A"	1409	1392	4.03
20	A"	1281	1265	0.49
21	A"	1110	1096	0.40
22	A"	1034	1021	0.02
23	A"	991	978	0.55
24	A"	913	901	0.53
25	A"	851	841	0.01
26	A"	548	541	0.26
27	A"	184	181	5.10

Atom	x (Å)	y (Å)	z (Å)
H1	-0.133	0.674	2.082
H2	1.139	1.696	1.202
C3	0.277	1.017	1.128
H4	-0.133	0.674	-2.082
H5	1.139	1.696	-1.202
C6	0.277	1.017	-1.128
C7	0.277	0.033	0.000
H8	-1.756	1.137	0.000
C9	-0.670	1.188	0.000
N10	-0.188	-2.482	0.000
C11	0.016	-1.339	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8538	1.0942	4.1640	3.6665	3.2539	2.2165	2.6803	2.2108	3.7811	2.8995
H2	1.8538		1.0989	3.6665	2.4032	2.5744	2.2249	3.1837	2.2303	4.5452	3.4517
C3	1.0942	1.0989		3.2539	2.5744	2.2553	1.4968	2.3281	1.4826	3.7061	2.6254
H4	4.1640	3.6665	3.2539		1.8538	1.0942	2.2165	2.6803	2.2108	3.7811	2.8995
H5	3.6665	2.4032	2.5744	1.8538		1.0989	2.2249	3.1837	2.2303	4.5452	3.4517
C6	3.2539	2.5744	2.2553	1.0942	1.0989		1.4968	2.3281	1.4826	3.7061	2.6254
C7	2.2165	2.2249	1.4968	2.2165	2.2249	1.4968		2.3134	1.4934	2.5580	1.3968
H8	2.6803	3.1837	2.3281	2.6803	3.1837	2.3281	2.3134		1.0871	3.9439	3.0443
C9	2.2108	2.2303	1.4826	2.2108	2.2303	1.4826	1.4934	1.0871		3.7013	2.6180
N10	3.7811	4.5452	3.7061	3.7811	4.5452	3.7061	2.5580	3.9439	3.7013		1.1612
C11	2.8995	3.4517	2.6254	2.8995	3.4517	2.6254	1.3968	3.0443	2.6180	1.1612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.409	H1	C3	C7	116.771
H1	C3	C9	117.386	H2	C3	C7	117.165
H2	C3	C9	118.771	C3	C7	C6	97.765
C3	C7	C9	59.447	C3	C7	C11	130.239
C3	C9	C6	99.033	C3	C9	C7	60.392
C3	C9	H8	129.267	H4	C6	H5	115.409
H4	C6	C7	116.771	H4	C6	C9	117.386
H5	C6	C7	117.165	H5	C6	C9	118.771
C6	C7	C9	59.447	C6	C7	C11	130.239
C6	C9	C7	60.392	C6	C9	H8	129.267
C7	C3	C9	60.162	C7	C6	C9	60.162
C7	C9	H8	126.690	C7	C11	N10	179.320
C9	C7	C11	129.837

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

using model chemistry: LSDA/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	0.178
2	H	0.167
3	C	-0.235
4	H	0.178
5	H	0.167
6	C	-0.235
7	C	-0.105
8	H	0.177
9	C	-0.120
10	N	-0.209
11	C	0.037

	x	y	z	Total
	-0.119	4.056	0.000	4.058
CHELPG
AIM
ESP

	x	y	z
x	6.347	0.512	0.000
y	0.512	10.791	0.000
z	0.000	0.000	7.442

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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