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	hartrees
Energy at 0K	-248.102221
Energy at 298.15K	-248.107338
Nuclear repulsion energy	198.491127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3139	0.14
2	A'	3215	3076	11.16
3	A'	3108	2973	39.83
4	A'	2357	2255	72.42
5	A'	1562	1494	3.95
6	A'	1431	1369	4.50
7	A'	1216	1163	0.72
8	A'	1149	1100	11.86
9	A'	1115	1067	3.81
10	A'	960	918	2.67
11	A'	920	880	46.19
12	A'	814	778	9.02
13	A'	629	602	23.24
14	A'	529	506	0.56
15	A'	431	413	0.99
16	A'	194	186	2.94
17	A"	3217	3078	2.70
18	A"	3112	2977	23.30
19	A"	1511	1445	0.12
20	A"	1322	1265	0.01
21	A"	1162	1111	0.13
22	A"	1097	1049	0.11
23	A"	1040	995	0.47
24	A"	955	913	0.11
25	A"	873	836	0.03
26	A"	553	529	0.22
27	A"	190	181	5.60

Atom	x (Å)	y (Å)	z (Å)
H1	-0.692	-0.051	2.082
H2	-1.534	1.343	1.234
C3	-0.978	0.407	1.137
H4	-0.692	-0.051	-2.082
H5	-1.534	1.343	-1.234
C6	-0.978	0.407	-1.137
C7	0.000	0.284	0.000
H8	-1.375	-1.585	0.000
C9	-1.279	-0.508	0.000
N10	2.454	-0.511	0.000
C11	1.344	-0.162	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8363	1.0884	4.1633	3.6941	3.2639	2.2192	2.6741	2.2105	3.8004	2.9135
H2	1.8363		1.0926	3.6941	2.4677	2.6088	2.2352	3.1811	2.2390	4.5680	3.4736
C3	1.0884	1.0926		3.2639	2.6088	2.2742	1.5051	2.3277	1.4902	3.7309	2.6473
H4	4.1633	3.6941	3.2639		1.8363	1.0884	2.2192	2.6741	2.2105	3.8004	2.9135
H5	3.6941	2.4677	2.6088	1.8363		1.0926	2.2352	3.1811	2.2390	4.5680	3.4736
C6	3.2639	2.6088	2.2742	1.0884	1.0926		1.5051	2.3277	1.4902	3.7309	2.6473
C7	2.2192	2.2352	1.5051	2.2192	2.2352	1.5051		2.3203	1.5044	2.5800	1.4156
H8	2.6741	3.1811	2.3277	2.6741	3.1811	2.3277	2.3203		1.0812	3.9769	3.0685
C9	2.2105	2.2390	1.4902	2.2105	2.2390	1.4902	1.5044	1.0812		3.7332	2.6452
N10	3.8004	4.5680	3.7309	3.8004	4.5680	3.7309	2.5800	3.9769	3.7332		1.1645
C11	2.9135	3.4736	2.6473	2.9135	3.4736	2.6473	1.4156	3.0685	2.6452	1.1645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.700	H1	C3	C7	116.753
H1	C3	C9	117.166	H2	C3	C7	117.862
H2	C3	C9	119.409	C3	C7	C6	98.136
C3	C7	C9	59.360	C3	C7	C11	129.991
C3	C9	C6	99.470	C3	C9	C7	60.344
C3	C9	H8	129.017	H4	C6	H5	114.700
H4	C6	C7	116.753	H4	C6	C9	117.166
H5	C6	C7	117.862	H5	C6	C9	119.409
C6	C7	C9	59.360	C6	C7	C11	129.991
C6	C9	C7	60.344	C6	C9	H8	129.017
C7	C3	C9	60.295	C7	C6	C9	60.295
C7	C9	H8	126.874	C7	C11	N10	179.103
C9	C7	C11	129.861

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.203	0.198
2	H	0.187	0.180
3	C	-0.372	-0.410
4	H	0.203	0.198
5	H	0.187	0.180
6	C	-0.372	-0.410
7	C	0.037	0.031
8	H	0.210	0.146
9	C	-0.111	-0.014
10	N	-0.502	-0.457
11	C	0.330	0.357

	x	y	z	Total
	-4.034	0.398	0.000	4.054
CHELPG
AIM
ESP	-4.070	0.427	0.000	4.093

<r²>	144.130
(<r²>)^1/2	12.005

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

using model chemistry: B3PW91/6-31G*

States and conformations

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