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	hartrees
Energy at 0K	-247.445573
Energy at 298.15K	-247.450685
HF Energy	-246.611306
Nuclear repulsion energy	198.209401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3135	0.19
2	A'	3288	3079	12.52
3	A'	3175	2973	30.23
4	A'	2210	2070	15.25
5	A'	1589	1488	3.15
6	A'	1442	1350	4.37
7	A'	1230	1152	0.86
8	A'	1180	1105	10.27
9	A'	1132	1061	3.07
10	A'	974	912	3.49
11	A'	924	865	43.92
12	A'	787	737	13.93
13	A'	632	592	17.46
14	A'	500	468	0.61
15	A'	425	398	0.86
16	A'	187	175	2.98
17	A"	3290	3081	0.99
18	A"	3181	2979	18.39
19	A"	1542	1444	0.01
20	A"	1347	1262	0.00
21	A"	1189	1114	0.04
22	A"	1127	1056	0.05
23	A"	1064	996	0.33
24	A"	973	912	0.01
25	A"	894	837	0.01
26	A"	543	509	0.26
27	A"	186	174	5.78

Atom	x (Å)	y (Å)	z (Å)
H1	-0.684	-0.038	2.072
H2	-1.526	1.354	1.235
C3	-0.974	0.423	1.136
H4	-0.684	-0.038	-2.072
H5	-1.526	1.354	-1.235
C6	-0.974	0.423	-1.136
C7	0.000	0.304	0.000
H8	-1.364	-1.563	0.000
C9	-1.287	-0.490	0.000
N10	2.454	-0.567	0.000
C11	1.335	-0.177	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8300	1.0836	4.1449	3.6855	3.2542	2.2088	2.6619	2.2054	3.7971	2.8967
H2	1.8300		1.0866	3.6855	2.4690	2.6057	2.2263	3.1717	2.2320	4.5885	3.4723
C3	1.0836	1.0866		3.2542	2.6057	2.2716	1.5009	2.3216	1.4909	3.7442	2.6425
H4	4.1449	3.6855	3.2542		1.8300	1.0836	2.2088	2.6619	2.2054	3.7971	2.8967
H5	3.6855	2.4690	2.6057	1.8300		1.0866	2.2263	3.1717	2.2320	4.5885	3.4723
C6	3.2542	2.6057	2.2716	1.0836	1.0866		1.5009	2.3216	1.4909	3.7442	2.6425
C7	2.2088	2.2263	1.5009	2.2088	2.2263	1.5009		2.3125	1.5120	2.6037	1.4193
H8	2.6619	3.1717	2.3216	2.6619	3.1717	2.3216	2.3125		1.0759	3.9460	3.0348
C9	2.2054	2.2320	1.4909	2.2054	2.2320	1.4909	1.5120	1.0759		3.7413	2.6407
N10	3.7971	4.5885	3.7442	3.7971	4.5885	3.7442	2.6037	3.9460	3.7413		1.1844
C11	2.8967	3.4723	2.6425	2.8967	3.4723	2.6425	1.4193	3.0348	2.6407	1.1844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.965	H1	C3	C7	116.518
H1	C3	C9	116.997	H2	C3	C7	117.832
H2	C3	C9	119.156	C3	C7	C6	98.360
C3	C7	C9	59.317	C3	C7	C11	129.600
C3	C9	C6	99.253	C3	C9	C7	59.970
C3	C9	H8	128.783	H4	C6	H5	114.965
H4	C6	C7	116.518	H4	C6	C9	116.997
H5	C6	C7	117.832	H5	C6	C9	119.156
C6	C7	C9	59.317	C6	C7	C11	129.600
C6	C9	C7	59.970	C6	C9	H8	128.783
C7	C3	C9	60.714	C7	C6	C9	60.714
C7	C9	H8	125.820	C7	C11	N10	179.414
C9	C7	C11	128.515

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

using model chemistry: MP2/6-31G**

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

using model chemistry: MP2/6-31G**

States and conformations

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