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	hartrees
Energy at 0K	-246.796749
Energy at 298.15K	-246.801780
Nuclear repulsion energy	199.380433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3154	1.04
2	A'	3138	3088	4.32
3	A'	3016	2968	25.91
4	A'	2307	2270	66.53
5	A'	1501	1477	4.85
6	A'	1385	1363	3.71
7	A'	1180	1161	0.57
8	A'	1087	1070	11.61
9	A'	1068	1051	2.42
10	A'	921	906	16.09
11	A'	908	893	24.44
12	A'	813	800	12.28
13	A'	627	617	18.22
14	A'	524	515	0.36
15	A'	420	414	0.78
16	A'	192	189	3.07
17	A"	3140	3090	0.15
18	A"	3025	2976	13.75
19	A"	1406	1383	2.30
20	A"	1284	1263	0.40
21	A"	1109	1091	0.41
22	A"	1035	1018	0.07
23	A"	991	975	0.87
24	A"	913	898	0.22
25	A"	850	836	0.02
26	A"	542	533	0.11
27	A"	181	178	5.39

Atom	x (Å)	y (Å)	z (Å)
H1	-0.143	0.678	2.083
H2	1.121	1.706	1.199
C3	0.263	1.022	1.126
H4	-0.143	0.678	-2.083
H5	1.121	1.706	-1.199
C6	0.263	1.022	-1.126
C7	0.263	0.036	0.000
H8	-1.775	1.144	0.000
C9	-0.689	1.185	0.000
N10	-0.137	-2.494	0.000
C11	0.031	-1.341	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8540	1.0951	4.1668	3.6651	3.2535	2.2175	2.6873	2.2127	3.7947	2.9062
H2	1.8540		1.1001	3.6651	2.3990	2.5718	2.2282	3.1848	2.2331	4.5456	3.4511
C3	1.0951	1.1001		3.2535	2.5718	2.2526	1.4969	2.3317	1.4836	3.7135	2.6278
H4	4.1668	3.6651	3.2535		1.8540	1.0951	2.2175	2.6873	2.2127	3.7947	2.9062
H5	3.6651	2.3990	2.5718	1.8540		1.1001	2.2282	3.1848	2.2331	4.5456	3.4511
C6	3.2535	2.5718	2.2526	1.0951	1.1001		1.4969	2.3317	1.4836	3.7135	2.6278
C7	2.2175	2.2282	1.4969	2.2175	2.2282	1.4969		2.3198	1.4923	2.5613	1.3962
H8	2.6873	3.1848	2.3317	2.6873	3.1848	2.3317	2.3198		1.0869	3.9899	3.0725
C9	2.2127	2.2331	1.4836	2.2127	2.2331	1.4836	1.4923	1.0869		3.7204	2.6269
N10	3.7947	4.5456	3.7135	3.7947	4.5456	3.7135	2.5613	3.9899	3.7204		1.1653
C11	2.9062	3.4511	2.6278	2.9062	3.4511	2.6278	1.3962	3.0725	2.6269	1.1653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.250	H1	C3	C7	116.775
H1	C3	C9	117.404	H2	C3	C7	117.366
H2	C3	C9	118.860	C3	C7	C6	97.599
C3	C7	C9	59.515	C3	C7	C11	130.511
C3	C9	C6	98.778	C3	C9	C7	60.399
C3	C9	H8	129.564	H4	C6	H5	115.250
H4	C6	C7	116.775	H4	C6	C9	117.404
H5	C6	C7	117.366	H5	C6	C9	118.860
C6	C7	C9	59.515	C6	C7	C11	130.511
C6	C9	C7	60.399	C6	C9	H8	129.564
C7	C3	C9	60.086	C7	C6	C9	60.086
C7	C9	H8	127.470	C7	C11	N10	178.788
C9	C7	C11	130.833

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	H	0.171
2	H	0.152
3	C	-0.396
4	H	0.171
5	H	0.152
6	C	-0.396
7	C	0.217
8	H	0.177
9	C	-0.102
10	N	-0.332
11	C	0.186

	x	y	z	Total
	-0.162	4.036	0.000	4.040
CHELPG
AIM
ESP

	x	y	z
x	6.166	0.447	0.000
y	0.447	10.526	0.000
z	0.000	0.000	7.270

<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/6-31G(2df,p)

States and conformations

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