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	hartrees
Energy at 0K	-248.301637
Energy at 298.15K	-248.306748
HF Energy	-248.301637
Nuclear repulsion energy	198.871733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3144	0.14
2	A'	3183	3082	11.22
3	A'	3073	2976	43.29
4	A'	2307	2233	74.03
5	A'	1540	1492	3.65
6	A'	1410	1365	5.03
7	A'	1201	1163	0.35
8	A'	1140	1104	11.28
9	A'	1104	1069	4.06
10	A'	953	923	1.98
11	A'	908	880	43.01
12	A'	803	778	8.89
13	A'	616	596	21.23
14	A'	525	508	0.16
15	A'	418	405	0.69
16	A'	192	186	2.77
17	A"	3185	3084	3.02
18	A"	3078	2980	26.55
19	A"	1494	1447	0.13
20	A"	1299	1258	0.01
21	A"	1148	1111	0.06
22	A"	1089	1055	0.06
23	A"	1028	995	0.54
24	A"	939	909	0.02
25	A"	857	829	0.05
26	A"	549	532	0.50
27	A"	187	181	5.37

Atom	x (Å)	y (Å)	z (Å)
H1	-0.145	0.680	2.077
H2	1.113	1.702	1.226
C3	0.266	1.025	1.135
H4	-0.145	0.680	-2.077
H5	1.113	1.702	-1.226
C6	0.266	1.025	-1.135
C7	0.266	0.041	0.000
H8	-1.763	1.165	0.000
C9	-0.686	1.187	0.000
N10	-0.148	-2.496	0.000
C11	0.033	-1.355	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8311	1.0844	4.1543	3.6794	3.2567	2.2116	2.6773	2.2056	3.7948	2.9129
H2	1.8311		1.0882	3.6794	2.4517	2.5980	2.2313	3.1722	2.2374	4.5514	3.4656
C3	1.0844	1.0882		3.2567	2.5980	2.2700	1.5021	2.3289	1.4902	3.7227	2.6467
H4	4.1543	3.6794	3.2567		1.8311	1.0844	2.2116	2.6773	2.2056	3.7948	2.9129
H5	3.6794	2.4517	2.5980	1.8311		1.0882	2.2313	3.1722	2.2374	4.5514	3.4656
C6	3.2567	2.5980	2.2700	1.0844	1.0882		1.5021	2.3289	1.4902	3.7227	2.6467
C7	2.2116	2.2313	1.5021	2.2116	2.2313	1.5021		2.3195	1.4897	2.5707	1.4150
H8	2.6773	3.1722	2.3289	2.6773	3.1722	2.3289	2.3195		1.0769	4.0019	3.0947
C9	2.2056	2.2374	1.4902	2.2056	2.2374	1.4902	1.4897	1.0769		3.7222	2.6414
N10	3.7948	4.5514	3.7227	3.7948	4.5514	3.7227	2.5707	4.0019	3.7222		1.1558
C11	2.9129	3.4656	2.6467	2.9129	3.4656	2.6467	1.4150	3.0947	2.6414	1.1558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.872	H1	C3	C7	116.610
H1	C3	C9	117.012	H2	C3	C7	118.061
H2	C3	C9	119.575	C3	C7	C6	98.153
C3	C7	C9	59.747	C3	C7	C11	130.251
C3	C9	C6	99.212	C3	C9	C7	60.539
C3	C9	H8	129.538	H4	C6	H5	114.872
H4	C6	C7	116.610	H4	C6	C9	117.012
H5	C6	C7	118.061	H5	C6	C9	119.575
C6	C7	C9	59.747	C6	C7	C11	130.251
C6	C9	C7	60.539	C6	C9	H8	129.538
C7	C3	C9	59.713	C7	C6	C9	59.713
C7	C9	H8	128.582	C7	C11	N10	179.558
C9	C7	C11	130.816

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

using model chemistry: TPSSh/cc-pVTZ

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	0.087
2	H	0.083
3	C	-0.135
4	H	0.087
5	H	0.083
6	C	-0.135
7	C	0.018
8	H	0.118
9	C	-0.056
10	N	-0.132
11	C	-0.020

	x	y	z	Total
	-0.082	4.158	0.000	4.159
CHELPG
AIM
ESP

	x	y	z
x	6.693	0.363	0.000
y	0.363	11.090	0.000
z	0.000	0.000	7.748

<r²>	144.049
(<r²>)^1/2	12.002

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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