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	hartrees
Energy at 0K	-248.248933
Energy at 298.15K	-248.254044
Nuclear repulsion energy	198.558018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3134	0.86
2	A'	3182	3075	16.35
3	A'	3076	2973	50.26
4	A'	2336	2257	70.30
5	A'	1547	1495	2.90
6	A'	1411	1363	5.41
7	A'	1203	1163	0.53
8	A'	1141	1103	14.39
9	A'	1109	1071	3.74
10	A'	954	922	1.25
11	A'	904	873	48.83
12	A'	781	755	8.01
13	A'	612	591	26.64
14	A'	534	516	0.24
15	A'	431	416	1.07
16	A'	194	187	2.90
17	A"	3184	3076	5.03
18	A"	3079	2976	31.22
19	A"	1502	1452	0.44
20	A"	1301	1257	0.02
21	A"	1151	1112	0.10
22	A"	1091	1055	0.08
23	A"	1035	1000	0.51
24	A"	947	915	0.07
25	A"	852	823	0.06
26	A"	557	538	0.41
27	A"	192	185	5.67

Atom	x (Å)	y (Å)	z (Å)
H1	-0.688	-0.062	2.082
H2	-1.550	1.318	1.242
C3	-0.982	0.393	1.141
H4	-0.688	-0.062	-2.082
H5	-1.550	1.318	-1.242
C6	-0.982	0.393	-1.141
C7	0.000	0.289	0.000
H8	-1.341	-1.602	0.000
C9	-1.273	-0.525	0.000
N10	2.452	-0.479	0.000
C11	1.345	-0.143	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8311	1.0859	4.1638	3.7012	3.2681	2.2205	2.6707	2.2115	3.7905	2.9112
H2	1.8311		1.0901	3.7012	2.4848	2.6188	2.2374	3.1801	2.2400	4.5597	3.4733
C3	1.0859	1.0901		3.2681	2.6188	2.2819	1.5089	2.3265	1.4934	3.7221	2.6468
H4	4.1638	3.7012	3.2681		1.8311	1.0859	2.2205	2.6707	2.2115	3.7905	2.9112
H5	3.7012	2.4848	2.6188	1.8311		1.0901	2.2374	3.1801	2.2400	4.5597	3.4733
C6	3.2681	2.6188	2.2819	1.0859	1.0901		1.5089	2.3265	1.4934	3.7221	2.6468
C7	2.2205	2.2374	1.5089	2.2205	2.2374	1.5089		2.3182	1.5109	2.5694	1.4131
H8	2.6707	3.1801	2.3265	2.6707	3.1801	2.3265	2.3182		1.0790	3.9561	3.0570
C9	2.2115	2.2400	1.4934	2.2115	2.2400	1.4934	1.5109	1.0790		3.7253	2.6459
N10	3.7905	4.5597	3.7221	3.7905	4.5597	3.7221	2.5694	3.9561	3.7253		1.1564
C11	2.9112	3.4733	2.6468	2.9112	3.4733	2.6468	1.4131	3.0570	2.6459	1.1564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.598	H1	C3	C7	116.747
H1	C3	C9	117.179	H2	C3	C7	117.935
H2	C3	C9	119.416	C3	C7	C6	98.254
C3	C7	C9	59.279	C3	C7	C11	129.845
C3	C9	C6	99.635	C3	C9	C7	60.293
C3	C9	H8	128.770	H4	C6	H5	114.598
H4	C6	C7	116.747	H4	C6	C9	117.179
H5	C6	C7	117.935	H5	C6	C9	119.416
C6	C7	C9	59.279	C6	C7	C11	129.845
C6	C9	C7	60.293	C6	C9	H8	128.770
C7	C3	C9	60.429	C7	C6	C9	60.429
C7	C9	H8	126.230	C7	C11	N10	179.046
C9	C7	C11	129.590

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	H	0.237	0.199
2	H	0.221	0.181
3	C	-0.417	-0.419
4	H	0.237	0.199
5	H	0.221	0.181
6	C	-0.417	-0.419
7	C	0.031	0.045
8	H	0.234	0.141
9	C	-0.152	-0.006
10	N	-0.223	-0.467
11	C	0.028	0.365

	x	y	z	Total
	-4.020	0.367	0.000	4.037
CHELPG
AIM
ESP	-4.076	0.400	0.000	4.095

	x	y	z
x	10.304	-0.907	0.000
y	-0.907	6.333	0.000
z	0.000	0.000	7.303

<r²>	144.403
(<r²>)^1/2	12.017

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

using model chemistry: B3LYP/6-311G*

States and conformations

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