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	hartrees
Energy at 0K	-246.635891
Energy at 298.15K	-246.641333
Nuclear repulsion energy	199.457167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3109	0.03
2	A'	3344	3045	18.19
3	A'	3238	2949	44.30
4	A'	2570	2341	99.85
5	A'	1658	1510	4.11
6	A'	1514	1378	4.29
7	A'	1294	1179	1.42
8	A'	1237	1126	7.10
9	A'	1183	1077	6.46
10	A'	1032	940	0.55
11	A'	960	874	51.87
12	A'	894	814	10.46
13	A'	644	587	37.32
14	A'	579	528	0.90
15	A'	462	421	0.72
16	A'	208	190	3.71
17	A"	3345	3046	3.20
18	A"	3241	2951	32.91
19	A"	1605	1461	0.17
20	A"	1406	1281	0.00
21	A"	1239	1128	0.01
22	A"	1180	1074	0.07
23	A"	1105	1006	0.89
24	A"	1000	910	0.00
25	A"	925	842	0.20
26	A"	599	545	0.05
27	A"	207	188	7.91

Atom	x (Å)	y (Å)	z (Å)
H1	-0.690	-0.030	2.073
H2	-1.500	1.374	1.231
C3	-0.967	0.433	1.135
H4	-0.690	-0.030	-2.073
H5	-1.500	1.374	-1.231
C6	-0.967	0.433	-1.135
C7	0.000	0.281	0.000
H8	-1.416	-1.544	0.000
C9	-1.275	-0.479	0.000
N10	2.423	-0.569	0.000
C11	1.347	-0.196	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8261	1.0820	4.1456	3.6799	3.2530	2.2068	2.6669	2.1999	3.7790	2.9114
H2	1.8261		1.0851	3.6799	2.4621	2.6013	2.2267	3.1675	2.2353	4.5472	3.4764
C3	1.0820	1.0851		3.2530	2.6013	2.2702	1.4986	2.3235	1.4884	3.7126	2.6531
H4	4.1456	3.6799	3.2530		1.8261	1.0820	2.2068	2.6669	2.1999	3.7790	2.9114
H5	3.6799	2.4621	2.6013	1.8261		1.0851	2.2267	3.1675	2.2353	4.5472	3.4764
C6	3.2530	2.6013	2.2702	1.0820	1.0851		1.4986	2.3235	1.4884	3.7126	2.6531
C7	2.2068	2.2267	1.4986	2.2068	2.2267	1.4986		2.3093	1.4843	2.5679	1.4293
H8	2.6669	3.1675	2.3235	2.6669	3.1675	2.3235	2.3093		1.0742	3.9605	3.0740
C9	2.1999	2.2353	1.4884	2.1999	2.2353	1.4884	1.4843	1.0742		3.6995	2.6377
N10	3.7790	4.5472	3.7126	3.7790	4.5472	3.7126	2.5679	3.9605	3.6995		1.1386
C11	2.9114	3.4764	2.6531	2.9114	3.4764	2.6531	1.4293	3.0740	2.6377	1.1386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.846	H1	C3	C7	116.628
H1	C3	C9	116.819	H2	C3	C7	118.165
H2	C3	C9	119.769	C3	C7	C6	98.474
C3	C7	C9	59.864	C3	C7	C11	129.936
C3	C9	C6	99.388	C3	C9	C7	60.547
C3	C9	H8	129.388	H4	C6	H5	114.846
H4	C6	C7	116.628	H4	C6	C9	116.819
H5	C6	C7	118.165	H5	C6	C9	119.769
C6	C7	C9	59.864	C6	C7	C11	129.936
C6	C9	C7	60.547	C6	C9	H8	129.388
C7	C3	C9	59.590	C7	C6	C9	59.590
C7	C9	H8	128.289	C7	C11	N10	179.613
C9	C7	C11	129.721

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.341
2	H	-0.300
3	C	0.549
4	H	-0.341
5	H	-0.300
6	C	0.549
7	C	0.510
8	H	-0.409
9	C	0.516
10	N	-0.430
11	C	-0.003

	x	y	z	Total
	-4.331	0.651	0.000	4.380
CHELPG
AIM
ESP

<r²>	144.043
(<r²>)^1/2	12.002

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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