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	hartrees
Energy at 0K	-248.166517
Energy at 298.15K	-248.171675
HF Energy	-248.166517
Nuclear repulsion energy	199.042962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3131	0.04
2	A'	3209	3070	13.84
3	A'	3103	2968	36.20
4	A'	2385	2281	68.37
5	A'	1547	1480	3.42
6	A'	1419	1357	5.63
7	A'	1207	1155	0.76
8	A'	1136	1087	14.98
9	A'	1110	1062	3.30
10	A'	954	913	0.34
11	A'	911	871	47.71
12	A'	825	789	12.90
13	A'	620	593	27.59
14	A'	540	516	0.28
15	A'	438	419	1.05
16	A'	191	182	2.77
17	A"	3211	3071	1.48
18	A"	3108	2973	25.21
19	A"	1494	1429	1.07
20	A"	1308	1251	0.01
21	A"	1152	1102	0.16
22	A"	1085	1038	0.03
23	A"	1032	987	0.39
24	A"	944	903	0.19
25	A"	866	828	0.03
26	A"	560	536	0.30
27	A"	190	182	5.73

Atom	x (Å)	y (Å)	z (Å)
H1	-0.130	0.674	2.078
H2	1.146	1.684	1.234
C3	0.290	1.017	1.138
H4	-0.130	0.674	-2.078
H5	1.146	1.684	-1.234
C6	0.290	1.017	-1.138
C7	0.290	0.034	0.000
H8	-1.734	1.149	0.000
C9	-0.657	1.198	0.000
N10	-0.225	-2.481	0.000
C11	-0.001	-1.350	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8337	1.0855	4.1566	3.6903	3.2618	2.2150	2.6676	2.2072	3.7790	2.9042
H2	1.8337		1.0893	3.6903	2.4674	2.6082	2.2314	3.1782	2.2382	4.5552	3.4710
C3	1.0855	1.0893		3.2618	2.6082	2.2762	1.5042	2.3257	1.4918	3.7143	2.6430
H4	4.1566	3.6903	3.2618		1.8337	1.0855	2.2150	2.6676	2.2072	3.7790	2.9042
H5	3.6903	2.4674	2.6082	1.8337		1.0893	2.2314	3.1782	2.2382	4.5552	3.4710
C6	3.2618	2.6082	2.2762	1.0855	1.0893		1.5042	2.3257	1.4918	3.7143	2.6430
C7	2.2150	2.2314	1.5042	2.2150	2.2314	1.5042		2.3109	1.5014	2.5666	1.4144
H8	2.6676	3.1782	2.3257	2.6676	3.1782	2.3257	2.3109		1.0776	3.9308	3.0412
C9	2.2072	2.2382	1.4918	2.2072	2.2382	1.4918	1.5014	1.0776		3.7043	2.6318
N10	3.7790	4.5552	3.7143	3.7790	4.5552	3.7143	2.5666	3.9308	3.7043		1.1523
C11	2.9042	3.4710	2.6430	2.9042	3.4710	2.6430	1.4144	3.0412	2.6318	1.1523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.946	H1	C3	C7	116.660
H1	C3	C9	116.947	H2	C3	C7	117.834
H2	C3	C9	119.435	C3	C7	C6	98.333
C3	C7	C9	59.518	C3	C7	C11	129.779
C3	C9	C6	99.436	C3	C9	C7	60.334
C3	C9	H8	128.963	H4	C6	H5	114.946
H4	C6	C7	116.660	H4	C6	C9	116.947
H5	C6	C7	117.834	H5	C6	C9	119.435
C6	C7	C9	59.518	C6	C7	C11	129.779
C6	C9	C7	60.334	C6	C9	H8	128.963
C7	C3	C9	60.148	C7	C6	C9	60.148
C7	C9	H8	126.504	C7	C11	N10	179.319
C9	C7	C11	128.986

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

using model chemistry: wB97X-D/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	0.153
2	H	0.138
3	C	-0.153
4	H	0.153
5	H	0.138
6	C	-0.153
7	C	-0.122
8	H	0.156
9	C	-0.133
10	N	-0.237
11	C	0.057

	x	y	z	Total
	-0.064	4.056	0.000	4.056
CHELPG
AIM
ESP

	x	y	z
x	6.196	0.435	0.000
y	0.435	10.247	0.000
z	0.000	0.000	7.273

<r²>	143.606
(<r²>)^1/2	11.984

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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