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	hartrees
Energy at 0K	-248.115266
Energy at 298.15K	-248.120307
HF Energy	-248.115266
Nuclear repulsion energy	198.662074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3155	0.83
2	A'	3138	3094	12.65
3	A'	3027	2985	49.11
4	A'	2254	2222	69.55
5	A'	1507	1486	3.50
6	A'	1382	1363	4.15
7	A'	1177	1161	0.41
8	A'	1111	1095	12.25
9	A'	1085	1069	3.63
10	A'	934	921	1.90
11	A'	893	880	39.38
12	A'	789	778	11.54
13	A'	609	600	19.90
14	A'	514	507	0.12
15	A'	422	416	0.80
16	A'	188	185	2.86
17	A"	3140	3096	4.19
18	A"	3031	2989	31.16
19	A"	1461	1440	0.18
20	A"	1275	1257	0.00
21	A"	1128	1112	0.05
22	A"	1062	1047	0.04
23	A"	1012	998	0.57
24	A"	929	916	0.01
25	A"	843	831	0.03
26	A"	540	533	0.57
27	A"	182	179	5.22

Atom	x (Å)	y (Å)	z (Å)
H1	-0.137	0.672	2.080
H2	1.146	1.683	1.237
C3	0.286	1.018	1.140
H4	-0.137	0.672	-2.080
H5	1.146	1.683	-1.237
C6	0.286	1.018	-1.140
C7	0.286	0.034	0.000
H8	-1.735	1.155	0.000
C9	-0.657	1.206	0.000
N10	-0.214	-2.491	0.000
C11	0.001	-1.347	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8381	1.0867	4.1594	3.6971	3.2662	2.2160	2.6673	2.2094	3.7860	2.9016
H2	1.8381		1.0913	3.6971	2.4739	2.6141	2.2336	3.1794	2.2377	4.5613	3.4676
C3	1.0867	1.0913		3.2662	2.6141	2.2809	1.5062	2.3250	1.4918	3.7235	2.6412
H4	4.1594	3.6971	3.2662		1.8381	1.0867	2.2160	2.6673	2.2094	3.7860	2.9016
H5	3.6971	2.4739	2.6141	1.8381		1.0913	2.2336	3.1794	2.2377	4.5613	3.4676
C6	3.2662	2.6141	2.2809	1.0867	1.0913		1.5062	2.3250	1.4918	3.7235	2.6412
C7	2.2160	2.2336	1.5062	2.2160	2.2336	1.5062		2.3116	1.5043	2.5743	1.4104
H8	2.6673	3.1794	2.3250	2.6673	3.1794	2.3250	2.3116		1.0796	3.9509	3.0457
C9	2.2094	2.2377	1.4918	2.2094	2.2377	1.4918	1.5043	1.0796		3.7235	2.6365
N10	3.7860	4.5613	3.7235	3.7860	4.5613	3.7235	2.5743	3.9509	3.7235		1.1640
C11	2.9016	3.4676	2.6412	2.9016	3.4676	2.6412	1.4104	3.0457	2.6365	1.1640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.906	H1	C3	C7	116.607
H1	C3	C9	117.116	H2	C3	C7	117.808
H2	C3	C9	119.320	C3	C7	C6	98.485
C3	C7	C9	59.415	C3	C7	C11	129.704
C3	C9	C6	99.686	C3	C9	C7	60.296
C3	C9	H8	128.751	H4	C6	H5	114.906
H4	C6	C7	116.607	H4	C6	C9	117.116
H5	C6	C7	117.808	H5	C6	C9	119.320
C6	C7	C9	59.415	C6	C7	C11	129.704
C6	C9	C7	60.296	C6	C9	H8	128.751
C7	C3	C9	60.289	C7	C6	C9	60.289
C7	C9	H8	126.283	C7	C11	N10	178.930
C9	C7	C11	129.301

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

using model chemistry: B97D3/cc-pVTZ

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	0.091
2	H	0.089
3	C	-0.158
4	H	0.091
5	H	0.089
6	C	-0.158
7	C	0.057
8	H	0.118
9	C	-0.050
10	N	-0.104
11	C	-0.065

	x	y	z	Total
	-0.005	4.101	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	6.822	0.470	0.000
y	0.470	11.329	0.000
z	0.000	0.000	7.894

<r²>	144.105
(<r²>)^1/2	12.004

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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