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	hartrees
Energy at 0K	-248.183051
Energy at 298.15K	-248.188011
Nuclear repulsion energy	197.504426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3159	0.40
2	A'	3105	3095	11.31
3	A'	3000	2991	46.46
4	A'	2228	2222	66.44
5	A'	1494	1490	2.73
6	A'	1354	1350	4.43
7	A'	1156	1152	0.20
8	A'	1106	1103	12.66
9	A'	1073	1069	3.97
10	A'	920	917	2.31
11	A'	868	866	41.19
12	A'	733	731	6.30
13	A'	586	585	21.56
14	A'	508	506	0.07
15	A'	416	415	0.92
16	A'	189	188	2.78
17	A"	3107	3098	3.78
18	A"	3004	2995	28.63
19	A"	1456	1452	0.17
20	A"	1246	1242	0.01
21	A"	1108	1105	0.13
22	A"	1060	1056	0.04
23	A"	999	996	0.54
24	A"	918	915	0.01
25	A"	806	803	0.05
26	A"	533	531	0.59
27	A"	184	184	5.16

Atom	x (Å)	y (Å)	z (Å)
H1	-0.692	-0.071	2.090
H2	-1.561	1.313	1.247
C3	-0.989	0.386	1.148
H4	-0.692	-0.071	-2.090
H5	-1.561	1.313	-1.247
C6	-0.989	0.386	-1.148
C7	0.000	0.284	0.000
H8	-1.351	-1.616	0.000
C9	-1.281	-0.537	0.000
N10	2.473	-0.454	0.000
C11	1.351	-0.135	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8388	1.0888	4.1805	3.7153	3.2835	2.2303	2.6817	2.2210	3.8124	2.9235
H2	1.8388		1.0933	3.7153	2.4930	2.6302	2.2472	3.1900	2.2478	4.5774	3.4830
C3	1.0888	1.0933		3.2835	2.6302	2.2954	1.5186	2.3363	1.5015	3.7430	2.6578
H4	4.1805	3.7153	3.2835		1.8388	1.0888	2.2303	2.6817	2.2210	3.8124	2.9235
H5	3.7153	2.4930	2.6302	1.8388		1.0933	2.2472	3.1900	2.2478	4.5774	3.4830
C6	3.2835	2.6302	2.2954	1.0888	1.0933		1.5186	2.3363	1.5015	3.7430	2.6578
C7	2.2303	2.2472	1.5186	2.2303	2.2472	1.5186		2.3317	1.5214	2.5808	1.4143
H8	2.6817	3.1900	2.3363	2.6817	3.1900	2.3363	2.3317		1.0817	3.9967	3.0809
C9	2.2210	2.2478	1.5015	2.2210	2.2478	1.5015	1.5214	1.0817		3.7548	2.6620
N10	3.8124	4.5774	3.7430	3.8124	4.5774	3.7430	2.5808	3.9967	3.7548		1.1667
C11	2.9235	3.4830	2.6578	2.9235	3.4830	2.6578	1.4143	3.0809	2.6620	1.1667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.848	H1	C3	C7	116.641
H1	C3	C9	117.164	H2	C3	C7	117.795
H2	C3	C9	119.223	C3	C7	C6	98.187
C3	C7	C9	59.196	C3	C7	C11	129.941
C3	C9	C6	99.702	C3	C9	C7	60.307
C3	C9	H8	128.763	H4	C6	H5	114.848
H4	C6	C7	116.641	H4	C6	C9	117.164
H5	C6	C7	117.795	H5	C6	C9	119.223
C6	C7	C9	59.196	C6	C7	C11	129.941
C6	C9	C7	60.307	C6	C9	H8	128.763
C7	C3	C9	60.497	C7	C6	C9	60.497
C7	C9	H8	126.373	C7	C11	N10	178.600
C9	C7	C11	130.086

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

using model chemistry: BLYP/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	0.099
2	H	0.096
3	C	-0.196
4	H	0.099
5	H	0.096
6	C	-0.196
7	C	0.084
8	H	0.126
9	C	-0.044
10	N	-0.087
11	C	-0.078

	x	y	z	Total
	-4.085	0.387	0.000	4.103
CHELPG
AIM
ESP

<r²>	145.914
(<r²>)^1/2	12.079

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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