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	hartrees
Energy at 0K	-41.047184
Energy at 298.15K	-41.052124
Nuclear repulsion energy	99.351275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3128	0.96
2	A'	3201	3091	18.60
3	A'	3090	2984	41.15
4	A'	2320	2240	96.13
5	A'	1535	1483	3.21
6	A'	1401	1353	2.61
7	A'	1194	1153	0.12
8	A'	1127	1088	16.70
9	A'	1086	1048	6.20
10	A'	953	920	2.99
11	A'	887	856	51.50
12	A'	761	735	8.11
13	A'	602	581	31.64
14	A'	500	483	0.02
15	A'	412	398	1.82
16	A'	178	172	1.70
17	A"	3202	3092	6.71
18	A"	3094	2988	36.67
19	A"	1488	1437	0.06
20	A"	1292	1248	0.06
21	A"	1144	1105	0.16
22	A"	1086	1049	0.10
23	A"	1015	981	0.09
24	A"	928	896	0.31
25	A"	853	823	0.01
26	A"	523	505	1.24
27	A"	181	175	4.50

Atom	x (Å)	y (Å)	z (Å)
H1	-0.645	-0.138	2.099
H2	-1.679	1.146	1.257
C3	-0.998	0.289	1.154
H4	-0.645	-0.138	-2.099
H5	-1.679	1.146	-1.257
C6	-0.998	0.289	-1.154
C7	0.000	0.305	0.000
H8	-1.118	-1.761	0.000
C9	-1.185	-0.674	0.000
N10	2.571	-0.221	0.000
C11	1.409	0.004	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8514	1.0961	4.1990	3.7393	3.3002	2.2407	2.6953	2.2329	3.8415	2.9410
H2	1.8514		1.0993	3.7393	2.5136	2.6474	2.2596	3.2161	2.2658	4.6381	3.5247
C3	1.0961	1.0993		3.3002	2.6474	2.3077	1.5258	2.3554	1.5143	3.7854	2.6850
H4	4.1990	3.7393	3.3002		1.8514	1.0961	2.2407	2.6953	2.2329	3.8415	2.9410
H5	3.7393	2.5136	2.6474	1.8514		1.0993	2.2596	3.2161	2.2658	4.6381	3.5247
C6	3.3002	2.6474	2.3077	1.0961	1.0993		1.5258	2.3554	1.5143	3.7854	2.6850
C7	2.2407	2.2596	1.5258	2.2407	2.2596	1.5258		2.3491	1.5370	2.6242	1.4413
H8	2.6953	3.2161	2.3554	2.6953	3.2161	2.3554	2.3491		1.0894	3.9968	3.0823
C9	2.2329	2.2658	1.5143	2.2329	2.2658	1.5143	1.5370	1.0894		3.7829	2.6814
N10	3.8415	4.6381	3.7854	3.8415	4.6381	3.7854	2.6242	3.9968	3.7829		1.1830
C11	2.9410	3.5247	2.6850	2.9410	3.5247	2.6850	1.4413	3.0823	2.6814	1.1830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.992	H1	C3	C7	116.482
H1	C3	C9	116.702	H2	C3	C7	117.899
H2	C3	C9	119.363	C3	C7	C6	98.267
C3	C7	C9	59.261	C3	C7	C11	129.608
C3	C9	C6	99.278	C3	C9	C7	60.000
C3	C9	H8	128.822	H4	C6	H5	114.992
H4	C6	C7	116.482	H4	C6	C9	116.702
H5	C6	C7	117.899	H5	C6	C9	119.363
C6	C7	C9	59.261	C6	C7	C11	129.608
C6	C9	C7	60.000	C6	C9	H8	128.822
C7	C3	C9	60.739	C7	C6	C9	60.739
C7	C9	H8	126.014	C7	C11	N10	178.908
C9	C7	C11	128.372

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

using model chemistry: B3LYP/CEP-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
1	H	0.187
2	H	0.231
3	C	-0.641
4	H	0.187
5	H	0.231
6	C	-0.641
7	C	0.262
8	H	0.309
9	C	-0.205
10	N	0.378
11	C	-0.300

	x	y	z	Total
	-4.193	-0.042	0.000	4.193
CHELPG
AIM
ESP

	x	y	z
x	10.839	-0.193	0.000
y	-0.193	6.085	0.000
z	0.000	0.000	7.172

<r²>	116.976
(<r²>)^1/2	10.816

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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