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	hartrees
Energy at 0K	-247.541537
Energy at 298.15K	-247.546608
HF Energy	-246.676316
Nuclear repulsion energy	198.833450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3134	0.52
2	A'	3247	3077	12.10
3	A'	3136	2973	30.13
4	A'	2207	2092	20.92
5	A'	1562	1481	1.98
6	A'	1423	1349	5.20
7	A'	1215	1151	0.29
8	A'	1173	1112	11.52
9	A'	1123	1064	3.67
10	A'	961	911	2.27
11	A'	905	858	47.48
12	A'	747	708	18.04
13	A'	620	588	20.47
14	A'	499	473	0.17
15	A'	419	397	0.85
16	A'	182	172	2.75
17	A"	3249	3080	0.58
18	A"	3143	2979	19.02
19	A"	1523	1443	0.17
20	A"	1315	1247	0.00
21	A"	1171	1110	0.03
22	A"	1108	1050	0.08
23	A"	1056	1001	0.30
24	A"	957	907	0.00
25	A"	876	830	0.00
26	A"	541	513	0.62
27	A"	184	175	5.27

Atom	x (Å)	y (Å)	z (Å)
H1	-0.449	0.428	2.012
H2	0.688	1.828	1.499
C3	0.170	0.907	1.257
H4	-0.449	0.428	-2.012
H5	0.688	1.828	-1.499
C6	0.170	0.907	-1.257
C7	0.579	0.148	0.000
H8	-1.545	0.386	0.000
C9	-0.703	1.062	0.000
N10	-0.178	-2.282	0.000
C11	0.170	-1.178	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8758	1.0872	4.0231	3.9467	3.3614	2.2765	2.2909	2.1246	3.3856	2.6470
H2	1.8758		1.0843	3.9467	2.9972	2.9518	2.2538	3.0516	2.1837	4.4599	3.3985
C3	1.0872	1.0843		3.3614	2.9518	2.5147	1.5244	2.1893	1.5388	3.4454	2.4343
H4	4.0231	3.9467	3.3614		1.8758	1.0872	2.2765	2.2909	2.1246	3.3856	2.6470
H5	3.9467	2.9972	2.9518	1.8758		1.0843	2.2538	3.0516	2.1837	4.4599	3.3985
C6	3.3614	2.9518	2.5147	1.0872	1.0843		1.5244	2.1893	1.5388	3.4454	2.4343
C7	2.2765	2.2538	1.5244	2.2765	2.2538	1.5244		2.1374	1.5751	2.5457	1.3878
H8	2.2909	3.0516	2.1893	2.2909	3.0516	2.1893	2.1374		1.0799	2.9974	2.3204
C9	2.1246	2.1837	1.5388	2.1246	2.1837	1.5388	1.5751	1.0799		3.3856	2.4043
N10	3.3856	4.4599	3.4454	3.3856	4.4599	3.4454	2.5457	2.9974	3.3856		1.1580
C11	2.6470	3.3985	2.4343	2.6470	3.3985	2.4343	1.3878	2.3204	2.4043	1.1580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.498	H1	C3	C7	120.390
H1	C3	C9	106.746	H2	C3	C7	118.556
H2	C3	C9	111.532	C3	C7	C6	111.141
C3	C7	C9	59.506	C3	C7	C11	113.339
C3	C9	C6	109.592	C3	C9	C7	58.607
C3	C9	H8	112.261	H4	C6	H5	119.498
H4	C6	C7	120.390	H4	C6	C9	106.746
H5	C6	C7	118.556	H5	C6	C9	111.532
C6	C7	C9	59.506	C6	C7	C11	113.339
C6	C9	C7	58.607	C6	C9	H8	112.261
C7	C3	C9	61.887	C7	C6	C9	61.887
C7	C9	H8	105.712	C7	C11	N10	179.668
C9	C7	C11	108.317

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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