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	hartrees
Energy at 0K	-39.806785
Energy at 298.15K	-39.812273
Nuclear repulsion energy	100.072540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3123	0.38
2	A'	3355	3061	34.95
3	A'	3240	2957	41.29
4	A'	2469	2253	119.71
5	A'	1657	1512	2.32
6	A'	1517	1384	6.23
7	A'	1297	1183	3.79
8	A'	1272	1160	7.47
9	A'	1190	1085	5.57
10	A'	1053	961	0.42
11	A'	966	882	63.59
12	A'	864	788	3.60
13	A'	632	576	34.02
14	A'	583	532	6.32
15	A'	472	431	1.42
16	A'	222	202	2.76
17	A"	3355	3061	6.66
18	A"	3243	2959	33.19
19	A"	1620	1478	0.91
20	A"	1388	1267	1.07
21	A"	1265	1155	0.77
22	A"	1203	1098	0.13
23	A"	1112	1015	0.41
24	A"	1018	929	0.34
25	A"	910	830	0.15
26	A"	603	551	1.06
27	A"	212	193	5.76

Atom	x (Å)	y (Å)	z (Å)
H1	-0.673	-0.153	2.089
H2	-1.684	1.077	1.221
C3	-1.005	0.243	1.144
H4	-0.673	-0.153	-2.089
H5	-1.684	1.077	-1.221
C6	-1.005	0.243	-1.144
C7	0.000	0.235	0.000
H8	-1.159	-1.804	0.000
C9	-1.157	-0.736	0.000
N10	2.571	-0.053	0.000
C11	1.421	0.072	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8134	1.0763	4.1773	3.6723	3.2738	2.2285	2.7062	2.2218	3.8602	2.9664
H2	1.8134		1.0787	3.6723	2.4412	2.5981	2.2440	3.1729	2.2487	4.5689	3.4844
C3	1.0763	1.0787		3.2738	2.5981	2.2885	1.5229	2.3498	1.5135	3.7665	2.6876
H4	4.1773	3.6723	3.2738		1.8134	1.0763	2.2285	2.7062	2.2218	3.8602	2.9664
H5	3.6723	2.4412	2.5981	1.8134		1.0787	2.2440	3.1729	2.2487	4.5689	3.4844
C6	3.2738	2.5981	2.2885	1.0763	1.0787		1.5229	2.3498	1.5135	3.7665	2.6876
C7	2.2285	2.2440	1.5229	2.2285	2.2440	1.5229		2.3452	1.5106	2.5875	1.4303
H8	2.7062	3.1729	2.3498	2.7062	3.1729	2.3498	2.3452		1.0677	4.1212	3.1901
C9	2.2218	2.2487	1.5135	2.2218	2.2487	1.5135	1.5106	1.0677		3.7907	2.7019
N10	3.8602	4.5689	3.7665	3.8602	4.5689	3.7665	2.5875	4.1212	3.7907		1.1572
C11	2.9664	3.4844	2.6876	2.9664	3.4844	2.6876	1.4303	3.1901	2.7019	1.1572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.599	H1	C3	C7	117.010
H1	C3	C9	117.164	H2	C3	C7	118.201
H2	C3	C9	119.387	C3	C7	C6	97.418
C3	C7	C9	59.859	C3	C7	C11	131.009
C3	C9	C6	98.226	C3	C9	C7	60.474
C3	C9	H8	130.314	H4	C6	H5	114.599
H4	C6	C7	117.010	H4	C6	C9	117.164
H5	C6	C7	118.201	H5	C6	C9	119.387
C6	C7	C9	59.859	C6	C7	C11	131.009
C6	C9	C7	60.474	C6	C9	H8	130.314
C7	C3	C9	59.667	C7	C6	C9	59.667
C7	C9	H8	130.110	C7	C11	N10	179.664
C9	C7	C11	133.469

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

using model chemistry: HF/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	0.182
2	H	0.156
3	C	-0.445
4	H	0.182
5	H	0.156
6	C	-0.445
7	C	0.239
8	H	0.215
9	C	-0.052
10	N	0.169
11	C	-0.359

	x	y	z	Total
	-4.415	-0.350	0.000	4.429
CHELPG
AIM
ESP

	x	y	z
x	10.140	-0.094	0.000
y	-0.094	6.005	0.000
z	0.000	0.000	7.056

<r²>	117.279
(<r²>)^1/2	10.830

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

using model chemistry: HF/CEP-121G

States and conformations

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