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	hartrees
Energy at 0K	-247.924187
Energy at 298.15K	-247.929340
Nuclear repulsion energy	198.844831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3137	0.06
2	A'	3230	3072	10.75
3	A'	3122	2969	37.59
4	A'	2378	2262	73.33
5	A'	1568	1491	4.29
6	A'	1442	1372	4.41
7	A'	1225	1165	0.74
8	A'	1154	1097	11.61
9	A'	1120	1065	3.74
10	A'	965	918	2.28
11	A'	929	884	46.39
12	A'	832	791	10.38
13	A'	637	606	23.07
14	A'	534	507	0.61
15	A'	433	412	0.91
16	A'	197	187	2.99
17	A"	3233	3074	2.14
18	A"	3127	2974	21.62
19	A"	1512	1438	0.19
20	A"	1335	1269	0.02
21	A"	1169	1112	0.12
22	A"	1100	1046	0.11
23	A"	1046	995	0.51
24	A"	959	912	0.11
25	A"	884	840	0.02
26	A"	557	530	0.20
27	A"	190	181	5.69

Atom	x (Å)	y (Å)	z (Å)
H1	-0.450	0.427	2.014
H2	0.686	1.831	1.500
C3	0.169	0.907	1.258
H4	-0.450	0.427	-2.014
H5	0.686	1.831	-1.500
C6	0.169	0.907	-1.258
C7	0.578	0.149	0.000
H8	-1.545	0.380	0.000
C9	-0.702	1.058	0.000
N10	-0.174	-2.279	0.000
C11	0.169	-1.177	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8776	1.0886	4.0279	3.9510	3.3640	2.2782	2.2929	2.1255	3.3847	2.6480
H2	1.8776		1.0864	3.9510	3.0002	2.9541	2.2561	3.0548	2.1849	4.4592	3.4007
C3	1.0886	1.0864		3.3640	2.9541	2.5153	1.5241	2.1900	1.5372	3.4425	2.4338
H4	4.0279	3.9510	3.3640		1.8776	1.0886	2.2782	2.2929	2.1255	3.3847	2.6480
H5	3.9510	3.0002	2.9541	1.8776		1.0864	2.2561	3.0548	2.1849	4.4592	3.4007
C6	3.3640	2.9541	2.5153	1.0886	1.0864		1.5241	2.1900	1.5372	3.4425	2.4338
C7	2.2782	2.2561	1.5241	2.2782	2.2561	1.5241		2.1357	1.5700	2.5425	1.3878
H8	2.2929	3.0548	2.1900	2.2929	3.0548	2.1900	2.1357		1.0817	2.9924	2.3159
C9	2.1255	2.1849	1.5372	2.1255	2.1849	1.5372	1.5700	1.0817		3.3790	2.3988
N10	3.3847	4.4592	3.4425	3.3847	4.4592	3.4425	2.5425	2.9924	3.3790		1.1546
C11	2.6480	3.4007	2.4338	2.6480	3.4007	2.4338	1.3878	2.3159	2.3988	1.1546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.368	H1	C3	C7	120.457
H1	C3	C9	106.845	H2	C3	C7	118.625
H2	C3	C9	111.623	C3	C7	C6	111.207
C3	C7	C9	59.556	C3	C7	C11	113.312
C3	C9	C6	109.802	C3	C9	C7	58.739
C3	C9	H8	112.322	H4	C6	H5	119.368
H4	C6	C7	120.457	H4	C6	C9	106.845
H5	C6	C7	118.625	H5	C6	C9	111.623
C6	C7	C9	59.556	C6	C7	C11	113.312
C6	C9	C7	58.739	C6	C9	H8	112.322
C7	C3	C9	61.705	C7	C6	C9	61.705
C7	C9	H8	105.831	C7	C11	N10	179.859
C9	C7	C11	108.231

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

using model chemistry: HSEh1PBE/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	0.204
2	H	0.189
3	C	-0.373
4	H	0.204
5	H	0.189
6	C	-0.373
7	C	0.028
8	H	0.213
9	C	-0.115
10	N	-0.490
11	C	0.323

	x	y	z	Total
	-0.111	4.035	0.000	4.037
CHELPG
AIM
ESP

	x	y	z
x	5.738	0.517	0.000
y	0.517	9.977	0.000
z	0.000	0.000	6.820

<r²>	143.744
(<r²>)^1/2	11.989

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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