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	hartrees
Energy at 0K	-39.945796
Energy at 298.15K	-39.951195
Nuclear repulsion energy	100.947600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3089	1.04
2	A'	3355	3031	28.92
3	A'	3250	2936	53.55
4	A'	2540	2295	97.19
5	A'	1670	1509	3.63
6	A'	1510	1364	4.57
7	A'	1305	1179	1.25
8	A'	1251	1130	6.33
9	A'	1185	1071	5.97
10	A'	1046	945	0.09
11	A'	958	866	59.77
12	A'	885	799	9.13
13	A'	641	579	37.47
14	A'	574	518	0.73
15	A'	458	414	0.94
16	A'	204	184	2.86
17	A"	3356	3032	7.75
18	A"	3252	2938	41.77
19	A"	1624	1467	0.16
20	A"	1407	1271	0.31
21	A"	1253	1132	0.04
22	A"	1198	1082	0.08
23	A"	1115	1007	0.49
24	A"	1009	911	0.00
25	A"	928	838	0.23
26	A"	596	538	0.31
27	A"	205	185	6.93

Atom	x (Å)	y (Å)	z (Å)
H1	-0.650	-0.122	2.074
H2	-1.636	1.156	1.234
C3	-0.983	0.299	1.138
H4	-0.650	-0.122	-2.074
H5	-1.636	1.156	-1.234
C6	-0.983	0.299	-1.138
C7	0.000	0.275	0.000
H8	-1.164	-1.724	0.000
C9	-1.168	-0.652	0.000
N10	2.527	-0.235	0.000
C11	1.409	-0.013	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8198	1.0790	4.1472	3.6805	3.2556	2.2093	2.6697	2.2018	3.7956	2.9245
H2	1.8198		1.0823	3.6805	2.4677	2.6049	2.2305	3.1681	2.2384	4.5594	3.4876
C3	1.0790	1.0823		3.2556	2.6049	2.2750	1.5035	2.3271	1.4938	3.7279	2.6670
H4	4.1472	3.6805	3.2556		1.8198	1.0790	2.2093	2.6697	2.2018	3.7956	2.9245
H5	3.6805	2.4677	2.6049	1.8198		1.0823	2.2305	3.1681	2.2384	4.5594	3.4876
C6	3.2556	2.6049	2.2750	1.0790	1.0823		1.5035	2.3271	1.4938	3.7279	2.6670
C7	2.2093	2.2305	1.5035	2.2093	2.2305	1.5035		2.3132	1.4911	2.5779	1.4384
H8	2.6697	3.1681	2.3271	2.6697	3.1681	2.3271	2.3132		1.0716	3.9800	3.0899
C9	2.2018	2.2384	1.4938	2.2018	2.2384	1.4938	1.4911	1.0716		3.7180	2.6548
N10	3.7956	4.5594	3.7279	3.7956	4.5594	3.7279	2.5779	3.9800	3.7180		1.1395
C11	2.9245	3.4876	2.6670	2.9245	3.4876	2.6670	1.4384	3.0899	2.6548	1.1395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.712	H1	C3	C7	116.666
H1	C3	C9	116.776	H2	C3	C7	118.306
H2	C3	C9	119.815	C3	C7	C6	98.324
C3	C7	C9	59.843	C3	C7	C11	130.056
C3	C9	C6	99.193	C3	C9	C7	60.493
C3	C9	H8	129.483	H4	C6	H5	114.712
H4	C6	C7	116.666	H4	C6	C9	116.776
H5	C6	C7	118.306	H5	C6	C9	119.815
C6	C7	C9	59.843	C6	C7	C11	130.056
C6	C9	C7	60.493	C6	C9	H8	129.483
C7	C3	C9	59.664	C7	C6	C9	59.664
C7	C9	H8	128.266	C7	C11	N10	179.644
C9	C7	C11	129.974

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

using model chemistry: HF/CEP-121G*

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	0.197
2	H	0.201
3	C	-0.581
4	H	0.197
5	H	0.201
6	C	-0.581
7	C	0.310
8	H	0.267
9	C	-0.064
10	N	-0.072
11	C	-0.074

	x	y	z	Total
	-4.320	0.004	0.000	4.320
CHELPG
AIM
ESP

	x	y	z
x	9.873	-0.401	0.000
y	-0.401	6.190	0.000
z	0.000	0.000	7.149

<r²>	114.857
(<r²>)^1/2	10.717

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

using model chemistry: HF/CEP-121G*

States and conformations

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