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	hartrees
Energy at 0K	-247.883444
Energy at 298.15K	-247.888407
Nuclear repulsion energy	197.254528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3148	0.22
2	A'	3137	3085	10.13
3	A'	3028	2978	41.57
4	A'	2260	2223	64.44
5	A'	1511	1486	3.47
6	A'	1386	1364	3.76
7	A'	1179	1159	0.53
8	A'	1109	1091	11.82
9	A'	1080	1063	3.42
10	A'	927	912	7.54
11	A'	890	875	37.42
12	A'	767	754	8.70
13	A'	615	605	19.95
14	A'	507	499	0.31
15	A'	415	408	0.97
16	A'	188	185	2.74
17	A"	3140	3088	2.99
18	A"	3032	2982	22.75
19	A"	1462	1438	0.12
20	A"	1280	1259	0.01
21	A"	1125	1107	0.12
22	A"	1058	1040	0.14
23	A"	1007	991	0.41
24	A"	925	910	0.10
25	A"	845	831	0.01
26	A"	535	526	0.44
27	A"	183	180	4.98

Atom	x (Å)	y (Å)	z (Å)
H1	-0.132	0.680	2.094
H2	1.164	1.690	1.242
C3	0.293	1.023	1.144
H4	-0.132	0.680	-2.094
H5	1.164	1.690	-1.242
C6	0.293	1.023	-1.144
C7	0.293	0.030	0.000
H8	-1.742	1.174	0.000
C9	-0.654	1.222	0.000
N10	-0.236	-2.510	0.000
C11	-0.004	-1.355	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8503	1.0962	4.1887	3.7184	3.2838	2.2338	2.6877	2.2254	3.8182	2.9237
H2	1.8503		1.1008	3.7184	2.4836	2.6254	2.2481	3.2019	2.2507	4.5980	3.4900
C3	1.0962	1.1008		3.2838	2.6254	2.2874	1.5145	2.3396	1.4984	3.7515	2.6560
H4	4.1887	3.7184	3.2838		1.8503	1.0962	2.2338	2.6877	2.2254	3.8182	2.9237
H5	3.7184	2.4836	2.6254	1.8503		1.1008	2.2481	3.2019	2.2507	4.5980	3.4900
C6	3.2838	2.6254	2.2874	1.0962	1.1008		1.5145	2.3396	1.4984	3.7515	2.6560
C7	2.2338	2.2481	1.5145	2.2338	2.2481	1.5145		2.3350	1.5224	2.5951	1.4173
H8	2.6877	3.2019	2.3396	2.6877	3.2019	2.3396	2.3350		1.0891	3.9809	3.0694
C9	2.2254	2.2507	1.4984	2.2254	2.2507	1.4984	1.5224	1.0891		3.7557	2.6581
N10	3.8182	4.5980	3.7515	3.8182	4.5980	3.7515	2.5951	3.9809	3.7557		1.1778
C11	2.9237	3.4900	2.6560	2.9237	3.4900	2.6560	1.4173	3.0694	2.6581	1.1778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.743	H1	C3	C7	116.742
H1	C3	C9	117.280	H2	C3	C7	117.662
H2	C3	C9	119.185	C3	C7	C6	98.076
C3	C7	C9	59.125	C3	C7	C11	129.863
C3	C9	C6	99.513	C3	C9	C7	60.177
C3	C9	H8	128.746	H4	C6	H5	114.743
H4	C6	C7	116.742	H4	C6	C9	117.280
H5	C6	C7	117.662	H5	C6	C9	119.185
C6	C7	C9	59.125	C6	C7	C11	129.863
C6	C9	C7	60.177	C6	C9	H8	128.746
C7	C3	C9	60.698	C7	C6	C9	60.698
C7	C9	H8	125.983	C7	C11	N10	179.211
C9	C7	C11	129.401

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.188
2	H	0.173
3	C	-0.351
4	H	0.188
5	H	0.173
6	C	-0.351
7	C	0.051
8	H	0.191
9	C	-0.089
10	N	-0.484
11	C	0.311

	x	y	z	Total
	-0.055	3.975	0.000	3.976
CHELPG
AIM
ESP

	x	y	z
x	5.891	0.628	0.000
y	0.628	10.481	0.000
z	0.000	0.000	7.013

<r²>	145.481
(<r²>)^1/2	12.062

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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