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	hartrees
Energy at 0K	-245.772180
Energy at 298.15K	-245.777381
HF Energy	-245.201575
Nuclear repulsion energy	195.416314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3171	0.52
2	A'	3252	3094	13.28
3	A'	3151	2998	19.61
4	A'	2158	2052	6.20
5	A'	1589	1512	1.12
6	A'	1383	1315	5.75
7	A'	1210	1151	14.18
8	A'	1187	1129	9.35
9	A'	1119	1064	6.29
10	A'	976	929	3.06
11	A'	902	858	34.43
12	A'	775	737	10.21
13	A'	600	570	8.88
14	A'	555	528	6.66
15	A'	433	412	2.26
16	A'	210	200	1.63
17	A"	3253	3095	1.06
18	A"	3156	3002	13.02
19	A"	1562	1486	0.13
20	A"	1286	1223	0.02
21	A"	1183	1125	0.30
22	A"	1127	1072	0.12
23	A"	1051	1000	0.17
24	A"	976	928	0.27
25	A"	809	770	0.00
26	A"	599	570	0.55
27	A"	210	200	3.83

Atom	x (Å)	y (Å)	z (Å)
H1	-0.712	-0.077	2.092
H2	-1.571	1.303	1.225
C3	-1.007	0.376	1.149
H4	-0.712	-0.077	-2.092
H5	-1.571	1.303	-1.225
C6	-1.007	0.376	-1.149
C7	0.000	0.232	0.000
H8	-1.461	-1.649	0.000
C9	-1.306	-0.585	0.000
N10	2.530	-0.375	0.000
C11	1.372	-0.096	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8419	1.0868	4.1839	3.6940	3.2857	2.2313	2.7218	2.2333	3.8700	2.9531
H2	1.8419		1.0877	3.6940	2.4506	2.6105	2.2617	3.1983	2.2664	4.5972	3.4813
C3	1.0868	1.0877		3.2857	2.6105	2.2980	1.5343	2.3726	1.5280	3.7938	2.6835
H4	4.1839	3.6940	3.2857		1.8419	1.0868	2.2313	2.7218	2.2333	3.8700	2.9531
H5	3.6940	2.4506	2.6105	1.8419		1.0877	2.2617	3.1983	2.2664	4.5972	3.4813
C6	3.2857	2.6105	2.2980	1.0868	1.0877		1.5343	2.3726	1.5280	3.7938	2.6835
C7	2.2313	2.2617	1.5343	2.2313	2.2617	1.5343		2.3819	1.5412	2.6020	1.4109
H8	2.7218	3.1983	2.3726	2.7218	3.1983	2.3726	2.3819		1.0751	4.1892	3.2306
C9	2.2333	2.2664	1.5280	2.2333	2.2664	1.5280	1.5412	1.0751		3.8423	2.7229
N10	3.8700	4.5972	3.7938	3.8700	4.5972	3.7938	2.6020	4.1892	3.8423		1.1911
C11	2.9531	3.4813	2.6835	2.9531	3.4813	2.6835	1.4109	3.2306	2.7229	1.1911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.787	H1	C3	C7	115.650
H1	C3	C9	116.304	H2	C3	C7	118.217
H2	C3	C9	119.148	C3	C7	C6	96.988
C3	C7	C9	59.581	C3	C7	C11	131.288
C3	C9	C6	97.524	C3	C9	C7	59.986
C3	C9	H8	130.611	H4	C6	H5	115.787
H4	C6	C7	115.650	H4	C6	C9	116.304
H5	C6	C7	118.217	H5	C6	C9	119.148
C6	C7	C9	59.581	C6	C7	C11	131.288
C6	C9	C7	59.986	C6	C9	H8	130.611
C7	C3	C9	60.433	C7	C6	C9	60.433
C7	C9	H8	130.281	C7	C11	N10	179.910
C9	C7	C11	134.506

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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