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	hartrees
Energy at 0K	-248.111711
Energy at 298.15K	-248.116747
HF Energy	-248.111711
Nuclear repulsion energy	198.639712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3152	0.55
2	A'	3129	3089	13.14
3	A'	3020	2981	48.37
4	A'	2249	2219	79.62
5	A'	1505	1485	3.58
6	A'	1381	1363	4.28
7	A'	1176	1161	0.45
8	A'	1110	1095	12.44
9	A'	1082	1068	3.85
10	A'	935	923	1.53
11	A'	891	879	40.49
12	A'	788	778	11.52
13	A'	609	601	20.62
14	A'	515	508	0.18
15	A'	422	416	0.75
16	A'	189	186	3.13
17	A"	3132	3091	3.76
18	A"	3024	2985	30.65
19	A"	1459	1440	0.32
20	A"	1274	1257	0.00
21	A"	1129	1114	0.02
22	A"	1062	1049	0.02
23	A"	1010	997	0.60
24	A"	928	916	0.02
25	A"	841	830	0.04
26	A"	541	534	0.43
27	A"	183	180	5.71

Atom	x (Å)	y (Å)	z (Å)
H1	-0.133	0.671	2.081
H2	1.151	1.681	1.240
C3	0.290	1.017	1.141
H4	-0.133	0.671	-2.081
H5	1.151	1.681	-1.240
C6	0.290	1.017	-1.141
C7	0.290	0.033	0.000
H8	-1.731	1.157	0.000
C9	-0.653	1.206	0.000
N10	-0.227	-2.489	0.000
C11	-0.004	-1.346	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8370	1.0870	4.1617	3.7011	3.2681	2.2171	2.6689	2.2107	3.7842	2.9008
H2	1.8370		1.0916	3.7011	2.4805	2.6179	2.2348	3.1813	2.2396	4.5630	3.4694
C3	1.0870	1.0916		3.2681	2.6179	2.2824	1.5067	2.3258	1.4924	3.7225	2.6407
H4	4.1617	3.7011	3.2681		1.8370	1.0870	2.2171	2.6689	2.2107	3.7842	2.9008
H5	3.7011	2.4805	2.6179	1.8370		1.0916	2.2348	3.1813	2.2396	4.5630	3.4694
C6	3.2681	2.6179	2.2824	1.0870	1.0916		1.5067	2.3258	1.4924	3.7225	2.6407
C7	2.2171	2.2348	1.5067	2.2171	2.2348	1.5067		2.3133	1.5051	2.5741	1.4104
H8	2.6689	3.1813	2.3258	2.6689	3.1813	2.3258	2.3133		1.0800	3.9441	3.0415
C9	2.2107	2.2396	1.4924	2.2107	2.2396	1.4924	1.5051	1.0800		3.7192	2.6335
N10	3.7842	4.5630	3.7225	3.7842	4.5630	3.7225	2.5741	3.9441	3.7192		1.1638
C11	2.9008	3.4694	2.6407	2.9008	3.4694	2.6407	1.4104	3.0415	2.6335	1.1638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.857	H1	C3	C7	116.634
H1	C3	C9	117.134	H2	C3	C7	117.799
H2	C3	C9	119.382	C3	C7	C6	98.528
C3	C7	C9	59.426	C3	C7	C11	129.658
C3	C9	C6	99.741	C3	C9	C7	60.317
C3	C9	H8	128.729	H4	C6	H5	114.857
H4	C6	C7	116.634	H4	C6	C9	117.134
H5	C6	C7	117.799	H5	C6	C9	119.382
C6	C7	C9	59.426	C6	C7	C11	129.658
C6	C9	C7	60.317	C6	C9	H8	128.729
C7	C3	C9	60.257	C7	C6	C9	60.257
C7	C9	H8	126.304	C7	C11	N10	178.835
C9	C7	C11	129.165

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.121
2	H	0.130
3	C	-0.289
4	H	0.121
5	H	0.130
6	C	-0.289
7	C	0.824
8	H	0.114
9	C	-0.174
10	N	-1.044
11	C	0.354

	x	y	z	Total
	0.049	4.232	0.000	4.233
CHELPG
AIM
ESP

	x	y	z
x	7.372	0.425	0.000
y	0.425	12.116	0.000
z	0.000	0.000	8.383

<r²>	144.273
(<r²>)^1/2	12.011

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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