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	hartrees
Energy at 0K	-248.108296
Energy at 298.15K	-248.113438
Nuclear repulsion energy	198.931902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3144	0.04
2	A'	3220	3080	10.97
3	A'	3107	2972	38.98
4	A'	2359	2256	88.92
5	A'	1551	1483	4.54
6	A'	1430	1368	5.24
7	A'	1212	1159	0.33
8	A'	1137	1088	13.02
9	A'	1107	1059	3.52
10	A'	954	913	1.74
11	A'	922	882	47.93
12	A'	830	794	11.93
13	A'	631	604	23.56
14	A'	529	506	0.31
15	A'	431	412	0.65
16	A'	195	186	2.90
17	A"	3223	3083	2.13
18	A"	3113	2978	22.57
19	A"	1490	1426	0.48
20	A"	1320	1262	0.00
21	A"	1155	1105	0.13
22	A"	1087	1040	0.04
23	A"	1032	987	0.75
24	A"	948	906	0.26
25	A"	875	837	0.05
26	A"	553	529	0.23
27	A"	190	182	5.54

Atom	x (Å)	y (Å)	z (Å)
H1	-0.136	0.683	2.078
H2	1.128	1.697	1.216
C3	0.274	1.024	1.132
H4	-0.136	0.683	-2.078
H5	1.128	1.697	-1.216
C6	0.274	1.024	-1.132
C7	0.274	0.039	0.000
H8	-1.754	1.155	0.000
C9	-0.675	1.195	0.000
N10	-0.176	-2.499	0.000
C11	0.019	-1.352	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8357	1.0860	4.1558	3.6706	3.2541	2.2139	2.6749	2.2067	3.8003	2.9128
H2	1.8357		1.0902	3.6706	2.4313	2.5872	2.2259	3.1741	2.2322	4.5582	3.4643
C3	1.0860	1.0902		3.2541	2.5872	2.2642	1.5007	2.3261	1.4875	3.7272	2.6443
H4	4.1558	3.6706	3.2541		1.8357	1.0860	2.2139	2.6749	2.2067	3.8003	2.9128
H5	3.6706	2.4313	2.5872	1.8357		1.0902	2.2259	3.1741	2.2322	4.5582	3.4643
C6	3.2541	2.5872	2.2642	1.0860	1.0902		1.5007	2.3261	1.4875	3.7272	2.6443
C7	2.2139	2.2259	1.5007	2.2139	2.2259	1.5007		2.3148	1.4959	2.5770	1.4141
H8	2.6749	3.1741	2.3261	2.6749	3.1741	2.3261	2.3148		1.0788	3.9798	3.0708
C9	2.2067	2.2322	1.4875	2.2067	2.2322	1.4875	1.4959	1.0788		3.7268	2.6398
N10	3.8003	4.5582	3.7272	3.8003	4.5582	3.7272	2.5770	3.9798	3.7268		1.1629
C11	2.9128	3.4643	2.6443	2.9128	3.4643	2.6443	1.4141	3.0708	2.6398	1.1629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.033	H1	C3	C7	116.810
H1	C3	C9	117.215	H2	C3	C7	117.568
H2	C3	C9	119.181	C3	C7	C6	97.948
C3	C7	C9	59.527	C3	C7	C11	130.215
C3	C9	C6	99.118	C3	C9	C7	60.398
C3	C9	H8	129.332	H4	C6	H5	115.033
H4	C6	C7	116.810	H4	C6	C9	117.215
H5	C6	C7	117.568	H5	C6	C9	119.181
C6	C7	C9	59.527	C6	C7	C11	130.215
C6	C9	C7	60.398	C6	C9	H8	129.332
C7	C3	C9	60.076	C7	C6	C9	60.076
C7	C9	H8	127.317	C7	C11	N10	179.284
C9	C7	C11	130.206

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

using model chemistry: B1B95/6-31+G**

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	0.177
2	H	0.164
3	C	-0.386
4	H	0.177
5	H	0.164
6	C	-0.386
7	C	0.458
8	H	0.180
9	C	-0.081
10	N	-0.516
11	C	0.051

	x	y	z	Total
	-0.100	4.226	0.000	4.228
CHELPG
AIM
ESP

	x	y	z
x	6.620	0.417	0.000
y	0.417	11.350	0.000
z	0.000	0.000	7.582

<r²>	144.246
(<r²>)^1/2	12.010

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

using model chemistry: B1B95/6-31+G**

States and conformations

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