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	hartrees
Energy at 0K	-248.238223
Energy at 298.15K	-248.243330
HF Energy	-248.238223
Nuclear repulsion energy	198.346962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3147	0.36
2	A'	3194	3082	10.92
3	A'	3079	2972	42.60
4	A'	2314	2233	66.73
5	A'	1542	1488	4.21
6	A'	1414	1365	3.85
7	A'	1202	1160	0.62
8	A'	1142	1102	8.58
9	A'	1103	1065	4.18
10	A'	953	920	3.78
11	A'	912	880	37.56
12	A'	806	777	8.16
13	A'	618	596	19.83
14	A'	530	512	0.38
15	A'	419	404	0.68
16	A'	195	188	2.91
17	A"	3196	3084	3.86
18	A"	3084	2976	26.33
19	A"	1492	1440	0.00
20	A"	1299	1253	0.01
21	A"	1147	1107	0.08
22	A"	1089	1051	0.11
23	A"	1027	991	0.64
24	A"	940	907	0.01
25	A"	856	826	0.03
26	A"	553	533	0.28
27	A"	189	182	5.55

Atom	x (Å)	y (Å)	z (Å)
H1	-0.135	0.682	2.081
H2	1.136	1.693	1.230
C3	0.280	1.024	1.137
H4	-0.135	0.682	-2.081
H5	1.136	1.693	-1.230
C6	0.280	1.024	-1.137
C7	0.280	0.033	0.000
H8	-1.749	1.161	0.000
C9	-0.672	1.204	0.000
N10	-0.188	-2.500	0.000
C11	0.008	-1.353	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8338	1.0863	4.1621	3.6881	3.2628	2.2189	2.6768	2.2117	3.8024	2.9143
H2	1.8338		1.0907	3.6881	2.4601	2.6048	2.2364	3.1816	2.2407	4.5662	3.4737
C3	1.0863	1.0907		3.2628	2.6048	2.2743	1.5082	2.3301	1.4938	3.7324	2.6492
H4	4.1621	3.6881	3.2628		1.8338	1.0863	2.2189	2.6768	2.2117	3.8024	2.9143
H5	3.6881	2.4601	2.6048	1.8338		1.0907	2.2364	3.1816	2.2407	4.5662	3.4737
C6	3.2628	2.6048	2.2743	1.0863	1.0907		1.5082	2.3301	1.4938	3.7324	2.6492
C7	2.2189	2.2364	1.5082	2.2189	2.2364	1.5082		2.3213	1.5090	2.5763	1.4130
H8	2.6768	3.1816	2.3301	2.6768	3.1816	2.3301	2.3213		1.0784	3.9796	3.0672
C9	2.2117	2.2407	1.4938	2.2117	2.2407	1.4938	1.5090	1.0784		3.7358	2.6464
N10	3.8024	4.5662	3.7324	3.8024	4.5662	3.7324	2.5763	3.9796	3.7358		1.1635
C11	2.9143	3.4737	2.6492	2.9143	3.4737	2.6492	1.4130	3.0672	2.6464	1.1635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.778	H1	C3	C7	116.635
H1	C3	C9	117.136	H2	C3	C7	117.853
H2	C3	C9	119.398	C3	C7	C6	97.879
C3	C7	C9	59.352	C3	C7	C11	130.134
C3	C9	C6	99.153	C3	C9	C7	60.296
C3	C9	H8	129.172	H4	C6	H5	114.778
H4	C6	C7	116.635	H4	C6	C9	117.136
H5	C6	C7	117.853	H5	C6	C9	119.398
C6	C7	C9	59.352	C6	C7	C11	130.134
C6	C9	C7	60.296	C6	C9	H8	129.172
C7	C3	C9	60.353	C7	C6	C9	60.353
C7	C9	H8	126.775	C7	C11	N10	178.625
C9	C7	C11	129.807

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

using model chemistry: TPSSh/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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All results from a given calculation for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile)

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

States and conformations

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