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	hartrees
Energy at 0K	-246.802156
Energy at 298.15K	-246.807175
Nuclear repulsion energy	198.743262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3159	1.22
2	A'	3139	3104	5.66
3	A'	3014	2980	29.10
4	A'	2286	2260	84.71
5	A'	1496	1479	4.94
6	A'	1376	1361	4.25
7	A'	1171	1158	0.21
8	A'	1072	1060	13.27
9	A'	1057	1045	3.49
10	A'	909	899	11.42
11	A'	895	885	33.27
12	A'	798	789	13.63
13	A'	624	617	21.86
14	A'	513	507	0.08
15	A'	422	417	0.89
16	A'	190	188	3.21
17	A"	3143	3107	0.09
18	A"	3023	2989	14.98
19	A"	1399	1383	3.59
20	A"	1279	1265	0.46
21	A"	1103	1091	0.17
22	A"	1021	1009	0.01
23	A"	982	971	0.70
24	A"	903	893	0.22
25	A"	848	838	0.01
26	A"	538	532	0.34
27	A"	182	179	5.60

Atom	x (Å)	y (Å)	z (Å)
H1	-0.129	0.671	2.090
H2	1.154	1.697	1.211
C3	0.286	1.019	1.132
H4	-0.129	0.671	-2.090
H5	1.154	1.697	-1.211
C6	0.286	1.019	-1.132
C7	0.286	0.034	0.000
H8	-1.755	1.139	0.000
C9	-0.663	1.197	0.000
N10	-0.213	-2.491	0.000
C11	0.005	-1.341	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8636	1.1001	4.1796	3.6867	3.2671	2.2239	2.6890	2.2202	3.7915	2.9042
H2	1.8636		1.1048	3.6867	2.4210	2.5889	2.2331	3.2003	2.2403	4.5693	3.4664
C3	1.1001	1.1048		3.2671	2.5889	2.2643	1.5008	2.3372	1.4881	3.7218	2.6324
H4	4.1796	3.6867	3.2671		1.8636	1.1001	2.2239	2.6890	2.2202	3.7915	2.9042
H5	3.6867	2.4210	2.5889	1.8636		1.1048	2.2331	3.2003	2.2403	4.5693	3.4664
C6	3.2671	2.5889	2.2643	1.1001	1.1048		1.5008	2.3372	1.4881	3.7218	2.6324
C7	2.2239	2.2331	1.5008	2.2239	2.2331	1.5008		2.3214	1.5015	2.5739	1.4031
H8	2.6890	3.2003	2.3372	2.6890	3.2003	2.3372	2.3214		1.0935	3.9446	3.0418
C9	2.2202	2.2403	1.4881	2.2202	2.2403	1.4881	1.5015	1.0935		3.7158	2.6248
N10	3.7915	4.5693	3.7218	3.7915	4.5693	3.7218	2.5739	3.9446	3.7158		1.1709
C11	2.9042	3.4664	2.6324	2.9042	3.4664	2.6324	1.4031	3.0418	2.6248	1.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.395	H1	C3	C7	116.697
H1	C3	C9	117.359	H2	C3	C7	117.161
H2	C3	C9	118.804	C3	C7	C6	97.944
C3	C7	C9	59.426	C3	C7	C11	130.028
C3	C9	C6	99.073	C3	C9	C7	60.262
C3	C9	H8	129.094	H4	C6	H5	115.395
H4	C6	C7	116.697	H4	C6	C9	117.359
H5	C6	C7	117.161	H5	C6	C9	118.804
C6	C7	C9	59.426	C6	C7	C11	130.028
C6	C9	C7	60.262	C6	C9	H8	129.094
C7	C3	C9	60.312	C7	C6	C9	60.312
C7	C9	H8	126.184	C7	C11	N10	179.237
C9	C7	C11	129.260

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

using model chemistry: LSDA/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	-0.540
2	H	-0.462
3	C	0.693
4	H	-0.540
5	H	-0.462
6	C	0.693
7	C	1.325
8	H	-0.606
9	C	0.617
10	N	-0.065
11	C	-0.652

	x	y	z	Total
	0.002	4.263	0.000	4.263
CHELPG
AIM
ESP

	x	y	z
x	7.515	0.462	0.000
y	0.462	12.233	0.000
z	0.000	0.000	8.483

<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/aug-cc-pVDZ

States and conformations

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