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	hartrees
Energy at 0K	-247.048682
Energy at 298.15K	-247.053755
HF Energy	-246.471386
Nuclear repulsion energy	194.808394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3162	0.16
2	A'	3228	3089	22.14
3	A'	3128	2993	28.67
4	A'	2114	2022	11.02
5	A'	1581	1513	1.24
6	A'	1396	1336	5.15
7	A'	1210	1157	12.90
8	A'	1189	1138	2.74
9	A'	1129	1080	3.96
10	A'	972	930	2.20
11	A'	906	867	43.87
12	A'	748	715	11.04
13	A'	590	564	15.10
14	A'	509	487	0.35
15	A'	423	405	1.60
16	A'	192	183	2.76
17	A"	3230	3090	2.11
18	A"	3133	2997	18.69
19	A"	1553	1486	0.15
20	A"	1305	1248	0.23
21	A"	1181	1130	0.59
22	A"	1146	1097	0.22
23	A"	1056	1010	0.16
24	A"	978	936	0.11
25	A"	841	804	0.00
26	A"	552	528	0.76
27	A"	189	181	4.81

Atom	x (Å)	y (Å)	z (Å)
H1	-0.706	-0.060	2.099
H2	-1.534	1.351	1.265
C3	-0.992	0.409	1.156
H4	-0.706	-0.060	-2.099
H5	-1.534	1.351	-1.265
C6	-0.992	0.409	-1.156
C7	0.000	0.263	0.000
H8	-1.480	-1.595	0.000
C9	-1.331	-0.524	0.000
N10	2.520	-0.496	0.000
C11	1.368	-0.142	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8360	1.0911	4.1980	3.7408	3.3010	2.2380	2.7131	2.2385	3.8733	2.9519
H2	1.8360		1.0924	3.7408	2.5304	2.6540	2.2665	3.2063	2.2706	4.6306	3.5001
C3	1.0911	1.0924		3.3010	2.6540	2.3121	1.5303	2.3640	1.5232	3.8063	2.6851
H4	4.1980	3.7408	3.3010		1.8360	1.0911	2.2380	2.7131	2.2385	3.8733	2.9519
H5	3.7408	2.5304	2.6540	1.8360		1.0924	2.2665	3.2063	2.2706	4.6306	3.5001
C6	3.3010	2.6540	2.3121	1.0911	1.0924		1.5303	2.3640	1.5232	3.8063	2.6851
C7	2.2380	2.2665	1.5303	2.2380	2.2665	1.5303		2.3754	1.5457	2.6316	1.4267
H8	2.7131	3.2063	2.3640	2.7131	3.2063	2.3640	2.3754		1.0816	4.1487	3.1973
C9	2.2385	2.2706	1.5232	2.2385	2.2706	1.5232	1.5457	1.0816		3.8507	2.7254
N10	3.8733	4.6306	3.8063	3.8733	4.6306	3.8063	2.6316	4.1487	3.8507		1.2049
C11	2.9519	3.5001	2.6851	2.9519	3.5001	2.6851	1.4267	3.1973	2.7254	1.2049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.462	H1	C3	C7	116.235
H1	C3	C9	116.830	H2	C3	C7	118.630
H2	C3	C9	119.570	C3	C7	C6	98.129
C3	C7	C9	59.363	C3	C7	C11	130.436
C3	C9	C6	98.747	C3	C9	C7	59.816
C3	C9	H8	129.560	H4	C6	H5	114.462
H4	C6	C7	116.235	H4	C6	C9	116.830
H5	C6	C7	118.630	H5	C6	C9	119.570
C6	C7	C9	59.363	C6	C7	C11	130.436
C6	C9	C7	59.816	C6	C9	H8	129.560
C7	C3	C9	60.821	C7	C6	C9	60.821
C7	C9	H8	128.546	C7	C11	N10	179.464
C9	C7	C11	132.913

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)