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	hartrees
Energy at 0K	-248.158878
Energy at 298.15K	-248.163838
Nuclear repulsion energy	197.007740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3149	0.81
2	A'	3100	3088	14.51
3	A'	2994	2982	49.87
4	A'	2229	2220	61.80
5	A'	1491	1485	2.61
6	A'	1354	1348	4.36
7	A'	1155	1150	0.28
8	A'	1102	1098	14.26
9	A'	1068	1064	3.56
10	A'	918	915	3.14
11	A'	868	864	40.68
12	A'	729	726	6.35
13	A'	587	585	22.73
14	A'	513	511	0.10
15	A'	414	413	1.05
16	A'	191	191	2.56
17	A"	3102	3090	4.57
18	A"	2997	2986	30.02
19	A"	1451	1445	0.24
20	A"	1245	1240	0.00
21	A"	1106	1102	0.14
22	A"	1056	1052	0.07
23	A"	996	992	0.39
24	A"	917	913	0.04
25	A"	807	804	0.03
26	A"	537	535	0.65
27	A"	187	186	5.00

Atom	x (Å)	y (Å)	z (Å)
H1	-0.141	0.682	2.095
H2	1.154	1.688	1.251
C3	0.287	1.025	1.150
H4	-0.141	0.682	-2.095
H5	1.154	1.688	-1.251
C6	0.287	1.025	-1.150
C7	0.287	0.027	0.000
H8	-1.747	1.184	0.000
C9	-0.663	1.225	0.000
N10	-0.209	-2.511	0.000
C11	0.000	-1.360	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8434	1.0917	4.1892	3.7259	3.2910	2.2358	2.6869	2.2259	3.8195	2.9291
H2	1.8434		1.0961	3.7259	2.5026	2.6381	2.2528	3.1989	2.2541	4.5883	3.4911
C3	1.0917	1.0961		3.2910	2.6381	2.3008	1.5228	2.3418	1.5051	3.7513	2.6637
H4	4.1892	3.7259	3.2910		1.8434	1.0917	2.2358	2.6869	2.2259	3.8195	2.9291
H5	3.7259	2.5026	2.6381	1.8434		1.0961	2.2528	3.1989	2.2541	4.5883	3.4911
C6	3.2910	2.6381	2.3008	1.0917	1.0961		1.5228	2.3418	1.5051	3.7513	2.6637
C7	2.2358	2.2528	1.5228	2.2358	2.2528	1.5228		2.3397	1.5284	2.5862	1.4169
H8	2.6869	3.1989	2.3418	2.6869	3.1989	2.3418	2.3397		1.0846	4.0028	3.0870
C9	2.2259	2.2541	1.5051	2.2259	2.2541	1.5051	1.5284	1.0846		3.7633	2.6690
N10	3.8195	4.5883	3.7513	3.8195	4.5883	3.7513	2.5862	4.0028	3.7633		1.1695
C11	2.9291	3.4911	2.6637	2.9291	3.4911	2.6637	1.4169	3.0870	2.6690	1.1695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.835	H1	C3	C7	116.595
H1	C3	C9	117.113	H2	C3	C7	117.761
H2	C3	C9	119.291	C3	C7	C6	98.133
C3	C7	C9	59.114	C3	C7	C11	129.917
C3	C9	C6	99.697	C3	C9	C7	60.258
C3	C9	H8	128.728	H4	C6	H5	114.835
H4	C6	C7	116.595	H4	C6	C9	117.113
H5	C6	C7	117.761	H5	C6	C9	119.291
C6	C7	C9	59.114	C6	C7	C11	129.917
C6	C9	C7	60.258	C6	C9	H8	128.728
C7	C3	C9	60.629	C7	C6	C9	60.629
C7	C9	H8	126.284	C7	C11	N10	178.651
C9	C7	C11	129.931

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

using model chemistry: BLYP/6-311G**

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	0.129
2	H	0.121
3	C	-0.148
4	H	0.129
5	H	0.121
6	C	-0.148
7	C	-0.069
8	H	0.136
9	C	-0.093
10	N	-0.186
11	C	0.009

	x	y	z	Total
	-0.067	4.006	0.000	4.007
CHELPG
AIM
ESP

	x	y	z
x	6.418	0.488	0.000
y	0.488	11.022	0.000
z	0.000	0.000	7.593

<r²>	146.373
(<r²>)^1/2	12.098

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

using model chemistry: BLYP/6-311G**

States and conformations

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