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	hartrees
Energy at 0K	-247.938948
Energy at 298.15K	-247.944106
HF Energy	-247.938948
Nuclear repulsion energy	198.800735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3141	0.07
2	A'	3223	3078	10.73
3	A'	3112	2971	36.39
4	A'	2364	2257	92.62
5	A'	1553	1483	4.57
6	A'	1433	1368	5.19
7	A'	1215	1160	0.38
8	A'	1143	1091	14.10
9	A'	1112	1061	3.81
10	A'	958	915	1.26
11	A'	924	882	51.42
12	A'	829	792	11.15
13	A'	632	604	25.16
14	A'	533	508	0.28
15	A'	433	414	0.75
16	A'	196	187	2.92
17	A"	3226	3080	1.58
18	A"	3117	2976	22.06
19	A"	1493	1426	0.73
20	A"	1323	1263	0.00
21	A"	1160	1108	0.15
22	A"	1092	1043	0.03
23	A"	1035	989	0.77
24	A"	952	909	0.27
25	A"	877	838	0.05
26	A"	557	532	0.25
27	A"	190	182	5.63

Atom	x (Å)	y (Å)	z (Å)
H1	-0.450	0.427	2.014
H2	0.685	1.831	1.500
C3	0.168	0.907	1.258
H4	-0.450	0.427	-2.014
H5	0.685	1.831	-1.500
C6	0.168	0.907	-1.258
C7	0.577	0.149	0.000
H8	-1.545	0.378	0.000
C9	-0.703	1.057	0.000
N10	-0.172	-2.280	0.000
C11	0.168	-1.177	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8779	1.0886	4.0288	3.9510	3.3649	2.2782	2.2932	2.1258	3.3857	2.6480
H2	1.8779		1.0862	3.9510	2.9995	2.9542	2.2560	3.0552	2.1853	4.4597	3.4007
C3	1.0886	1.0862		3.3649	2.9542	2.5163	1.5245	2.1904	1.5377	3.4435	2.4341
H4	4.0288	3.9510	3.3649		1.8779	1.0886	2.2782	2.2932	2.1258	3.3857	2.6480
H5	3.9510	2.9995	2.9542	1.8779		1.0862	2.2560	3.0552	2.1853	4.4597	3.4007
C6	3.3649	2.9542	2.5163	1.0886	1.0862		1.5245	2.1904	1.5377	3.4435	2.4341
C7	2.2782	2.2560	1.5245	2.2782	2.2560	1.5245		2.1345	1.5694	2.5426	1.3878
H8	2.2932	3.0552	2.1904	2.2932	3.0552	2.1904	2.1345		1.0816	2.9920	2.3138
C9	2.1258	2.1853	1.5377	2.1258	2.1853	1.5377	1.5694	1.0816		3.3793	2.3978
N10	3.3857	4.4597	3.4435	3.3857	4.4597	3.4435	2.5426	2.9920	3.3793		1.1548
C11	2.6480	3.4007	2.4341	2.6480	3.4007	2.4341	1.3878	2.3138	2.3978	1.1548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.422	H1	C3	C7	120.432
H1	C3	C9	106.833	H2	C3	C7	118.602
H2	C3	C9	111.627	C3	C7	C6	111.233
C3	C7	C9	59.584	C3	C7	C11	113.319
C3	C9	C6	109.810	C3	C9	C7	58.757
C3	C9	H8	112.320	H4	C6	H5	119.422
H4	C6	C7	120.432	H4	C6	C9	106.833
H5	C6	C7	118.602	H5	C6	C9	111.627
C6	C7	C9	59.584	C6	C7	C11	113.319
C6	C9	C7	58.757	C6	C9	H8	112.320
C7	C3	C9	61.659	C7	C6	C9	61.659
C7	C9	H8	105.781	C7	C11	N10	179.980
C9	C7	C11	108.205

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.184
2	H	0.171
3	C	-0.403
4	H	0.184
5	H	0.171
6	C	-0.403
7	C	0.543
8	H	0.188
9	C	-0.092
10	N	-0.521
11	C	-0.021

	x	y	z	Total
	-0.077	4.256	0.000	4.257
CHELPG
AIM
ESP

	x	y	z
x	6.630	0.429	0.000
y	0.429	11.359	0.000
z	0.000	0.000	7.582

<r²>	144.368
(<r²>)^1/2	12.015

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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