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	hartrees
Energy at 0K	-246.542332
Energy at 298.15K	-246.547624
HF Energy	-246.542332
Nuclear repulsion energy	197.658495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3210	0.64
2	A'	3252	3132	8.44
3	A'	3145	3029	20.70
4	A'	2368	2281	58.60
5	A'	1557	1500	2.84
6	A'	1433	1380	8.11
7	A'	1203	1158	0.30
8	A'	1172	1129	30.74
9	A'	1121	1080	4.18
10	A'	966	931	6.50
11	A'	934	900	36.04
12	A'	840	809	8.35
13	A'	627	604	12.96
14	A'	585	563	8.62
15	A'	449	432	2.21
16	A'	210	202	1.57
17	A"	3253	3134	0.66
18	A"	3149	3034	12.33
19	A"	1518	1463	1.87
20	A"	1282	1235	0.00
21	A"	1173	1130	0.52
22	A"	1104	1064	0.03
23	A"	1043	1005	0.24
24	A"	959	924	0.93
25	A"	838	807	0.04
26	A"	609	587	0.58
27	A"	208	201	3.62

Atom	x (Å)	y (Å)	z (Å)
H1	-0.425	0.451	2.016
H2	0.710	1.842	1.480
C3	0.170	0.931	1.245
H4	-0.425	0.451	-2.016
H5	0.710	1.842	-1.480
C6	0.170	0.931	-1.245
C7	0.565	0.138	0.000
H8	-1.594	0.423	0.000
C9	-0.731	1.080	0.000
N10	-0.149	-2.322	0.000
C11	0.170	-1.206	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8736	1.0861	4.0326	3.9307	3.3493	2.2679	2.3307	2.1343	3.4394	2.6768
H2	1.8736		1.0853	3.9307	2.9610	2.9238	2.2620	3.0846	2.2021	4.5016	3.4312
C3	1.0861	1.0853		3.3493	2.9238	2.4892	1.5275	2.2178	1.5440	3.4968	2.4726
H4	4.0326	3.9307	3.3493		1.8736	1.0861	2.2679	2.3307	2.1343	3.4394	2.6768
H5	3.9307	2.9610	2.9238	1.8736		1.0853	2.2620	3.0846	2.2021	4.5016	3.4312
C6	3.3493	2.9238	2.4892	1.0861	1.0853		1.5275	2.2178	1.5440	3.4968	2.4726
C7	2.2679	2.2620	1.5275	2.2679	2.2620	1.5275		2.1772	1.6025	2.5609	1.4005
H8	2.3307	3.0846	2.2178	2.3307	3.0846	2.2178	2.1772		1.0848	3.1014	2.4006
C9	2.1343	2.2021	1.5440	2.1343	2.2021	1.5440	1.6025	1.0848		3.4516	2.4576
N10	3.4394	4.5016	3.4968	3.4394	4.5016	3.4968	2.5609	3.1014	3.4516		1.1604
C11	2.6768	3.4312	2.4726	2.6768	3.4312	2.4726	1.4005	2.4006	2.4576	1.1604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.277	H1	C3	C7	119.430
H1	C3	C9	107.198	H2	C3	C7	118.967
H2	C3	C9	112.592	C3	C7	C6	109.138
C3	C7	C9	59.057	C3	C7	C11	115.158
C3	C9	C6	107.431	C3	C9	C7	58.048
C3	C9	H8	113.909	H4	C6	H5	119.277
H4	C6	C7	119.430	H4	C6	C9	107.198
H5	C6	C7	118.967	H5	C6	C9	112.592
C6	C7	C9	59.057	C6	C7	C11	115.158
C6	C9	C7	58.048	C6	C9	H8	113.909
C7	C3	C9	62.896	C7	C6	C9	62.896
C7	C9	H8	106.635	C7	C11	N10	179.576
C9	C7	C11	109.659

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

using model chemistry: HSEh1PBE/3-21G

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	0.255
2	H	0.238
3	C	-0.296
4	H	0.255
5	H	0.238
6	C	-0.296
7	C	-0.122
8	H	0.240
9	C	-0.223
10	N	-0.510
11	C	0.222

	x	y	z	Total
	-0.543	3.819	0.000	3.857
CHELPG
AIM
ESP

	x	y	z
x	5.202	0.076	0.000
y	0.076	9.400	0.000
z	0.000	0.000	6.410

<r²>	145.666
(<r²>)^1/2	12.069

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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