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	hartrees
Energy at 0K	-246.688042
Energy at 298.15K	-246.693515
Nuclear repulsion energy	200.459249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3089	0.05
2	A'	3323	3019	17.36
3	A'	3225	2931	42.84
4	A'	2573	2338	96.72
5	A'	1667	1514	3.64
6	A'	1517	1378	4.74
7	A'	1302	1183	1.93
8	A'	1254	1139	7.15
9	A'	1193	1084	7.15
10	A'	1049	953	0.71
11	A'	964	875	49.07
12	A'	907	825	11.40
13	A'	645	586	34.81
14	A'	590	536	1.08
15	A'	466	423	0.71
16	A'	213	193	3.83
17	A"	3324	3020	3.19
18	A"	3228	2933	31.26
19	A"	1618	1470	0.18
20	A"	1408	1280	0.01
21	A"	1250	1136	0.03
22	A"	1194	1085	0.07
23	A"	1115	1013	0.97
24	A"	1013	921	0.00
25	A"	922	838	0.25
26	A"	606	551	0.01
27	A"	209	190	8.01

Atom	x (Å)	y (Å)	z (Å)
H1	-0.142	0.680	2.064
H2	1.103	1.694	1.224
C3	0.267	1.021	1.130
H4	-0.142	0.680	-2.064
H5	1.103	1.694	-1.224
C6	0.267	1.021	-1.130
C7	0.267	0.045	0.000
H8	-1.747	1.152	0.000
C9	-0.680	1.173	0.000
N10	-0.153	-2.472	0.000
C11	0.030	-1.359	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8126	1.0751	4.1284	3.6594	3.2381	2.1978	2.6575	2.1898	3.7676	2.9060
H2	1.8126		1.0783	3.6594	2.4478	2.5874	2.2179	3.1492	2.2250	4.5207	3.4600
C3	1.0751	1.0783		3.2381	2.5874	2.2599	1.4930	2.3128	1.4821	3.6951	2.6447
H4	4.1284	3.6594	3.2381		1.8126	1.0751	2.1978	2.6575	2.1898	3.7676	2.9060
H5	3.6594	2.4478	2.5874	1.8126		1.0783	2.2179	3.1492	2.2250	4.5207	3.4600
C6	3.2381	2.5874	2.2599	1.0751	1.0783		1.4930	2.3128	1.4821	3.6951	2.6447
C7	2.1978	2.2179	1.4930	2.1978	2.2179	1.4930		2.2980	1.4730	2.5518	1.4234
H8	2.6575	3.1492	2.3128	2.6575	3.1492	2.3128	2.2980		1.0671	3.9593	3.0759
C9	2.1898	2.2250	1.4821	2.1898	2.2250	1.4821	1.4730	1.0671		3.6834	2.6296
N10	3.7676	4.5207	3.6951	3.7676	4.5207	3.6951	2.5518	3.9593	3.6834		1.1284
C11	2.9060	3.4600	2.6447	2.9060	3.4600	2.6447	1.4234	3.0759	2.6296	1.1284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.650	H1	C3	C7	116.759
H1	C3	C9	116.916	H2	C3	C7	118.315
H2	C3	C9	119.861	C3	C7	C6	98.371
C3	C7	C9	59.956	C3	C7	C11	130.129
C3	C9	C6	99.351	C3	C9	C7	60.692
C3	C9	H8	129.546	H4	C6	H5	114.650
H4	C6	C7	116.759	H4	C6	C9	116.916
H5	C6	C7	118.315	H5	C6	C9	119.861
C6	C7	C9	59.956	C6	C7	C11	130.129
C6	C9	C7	60.692	C6	C9	H8	129.546
C7	C3	C9	59.352	C7	C6	C9	59.352
C7	C9	H8	128.860	C7	C11	N10	179.743
C9	C7	C11	130.421

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.139
2	H	0.137
3	C	-0.266
4	H	0.139
5	H	0.137
6	C	-0.266
7	C	0.503
8	H	0.137
9	C	-0.125
10	N	-1.210
11	C	0.676

	x	y	z	Total
	-0.080	4.358	0.000	4.359
CHELPG
AIM
ESP

	x	y	z
x	6.733	0.177	0.000
y	0.177	10.386	0.000
z	0.000	0.000	7.697

<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: HF/6-311+G(3df,2p)

States and conformations

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