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	hartrees
Energy at 0K	-40.976802
Energy at 298.15K	-40.981828
Nuclear repulsion energy	98.864747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3149	1.75
2	A'	3178	3097	27.57
3	A'	3060	2982	52.33
4	A'	2212	2155	90.71
5	A'	1530	1491	2.12
6	A'	1390	1354	5.77
7	A'	1180	1150	0.87
8	A'	1158	1129	15.72
9	A'	1092	1065	4.80
10	A'	947	923	4.24
11	A'	885	862	47.75
12	A'	718	700	4.94
13	A'	580	565	25.65
14	A'	508	495	0.81
15	A'	417	406	1.37
16	A'	192	187	2.09
17	A"	3178	3097	6.50
18	A"	3063	2984	35.23
19	A"	1498	1460	0.89
20	A"	1271	1239	0.41
21	A"	1151	1121	0.94
22	A"	1105	1077	0.08
23	A"	1023	997	0.14
24	A"	939	915	0.43
25	A"	824	803	0.01
26	A"	535	521	1.97
27	A"	187	182	4.12

Atom	x (Å)	y (Å)	z (Å)
H1	-0.664	-0.174	2.108
H2	-1.723	1.053	1.246
C3	-1.016	0.225	1.159
H4	-0.664	-0.174	-2.108
H5	-1.723	1.053	-1.246
C6	-1.016	0.225	-1.159
C7	0.000	0.269	0.000
H8	-1.102	-1.838	0.000
C9	-1.170	-0.759	0.000
N10	2.601	-0.029	0.000
C11	1.420	0.096	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8359	1.0885	4.2159	3.7256	3.3097	2.2540	2.7209	2.2452	3.8886	2.9760
H2	1.8359		1.0922	3.7256	2.4930	2.6401	2.2663	3.2092	2.2677	4.6280	3.5136
C3	1.0885	1.0922		3.3097	2.6401	2.3174	1.5417	2.3679	1.5277	3.8064	2.7003
H4	4.2159	3.7256	3.3097		1.8359	1.0885	2.2540	2.7209	2.2452	3.8886	2.9760
H5	3.7256	2.4930	2.6401	1.8359		1.0922	2.2663	3.2092	2.2677	4.6280	3.5136
C6	3.3097	2.6401	2.3174	1.0885	1.0922		1.5417	2.3679	1.5277	3.8064	2.7003
C7	2.2540	2.2663	1.5417	2.2540	2.2663	1.5417		2.3779	1.5571	2.6178	1.4301
H8	2.7209	3.2092	2.3679	2.7209	3.2092	2.3679	2.3779		1.0816	4.1207	3.1774
C9	2.2452	2.2677	1.5277	2.2452	2.2677	1.5277	1.5571	1.0816		3.8403	2.7264
N10	3.8886	4.6280	3.8064	3.8886	4.6280	3.8064	2.6178	4.1207	3.8403		1.1878
C11	2.9760	3.5136	2.7003	2.9760	3.5136	2.7003	1.4301	3.1774	2.7264	1.1878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.682	H1	C3	C7	116.911
H1	C3	C9	117.233	H2	C3	C7	117.724
H2	C3	C9	118.957	C3	C7	C6	97.451
C3	C7	C9	59.075	C3	C7	C11	130.594
C3	C9	C6	98.651	C3	C9	C7	59.961
C3	C9	H8	129.523	H4	C6	H5	114.682
H4	C6	C7	116.911	H4	C6	C9	117.233
H5	C6	C7	117.724	H5	C6	C9	118.957
C6	C7	C9	59.075	C6	C7	C11	130.594
C6	C9	C7	59.961	C6	C9	H8	129.523
C7	C3	C9	60.964	C7	C6	C9	60.964
C7	C9	H8	127.712	C7	C11	N10	179.055
C9	C7	C11	131.714

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

using model chemistry: B3LYP/CEP-121G

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	0.175
2	H	0.156
3	C	-0.504
4	H	0.175
5	H	0.156
6	C	-0.504
7	C	0.404
8	H	0.194
9	C	0.009
10	N	0.264
11	C	-0.527

	x	y	z	Total
	-4.229	-0.399	0.000	4.248
CHELPG
AIM
ESP

	x	y	z
x	11.343	-0.081	0.000
y	-0.081	6.392	0.000
z	0.000	0.000	7.494

<r²>	118.858
(<r²>)^1/2	10.902

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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