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	hartrees
Energy at 0K	-246.699032
Energy at 298.15K	-246.704498
HF Energy	-246.699032
Nuclear repulsion energy	200.469254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3087	0.09
2	A'	3329	3017	17.38
3	A'	3231	2928	42.76
4	A'	2577	2336	91.17
5	A'	1668	1512	3.52
6	A'	1517	1375	4.72
7	A'	1301	1179	1.99
8	A'	1254	1137	7.45
9	A'	1195	1083	6.76
10	A'	1048	950	0.59
11	A'	964	874	48.98
12	A'	908	823	12.01
13	A'	646	585	34.54
14	A'	590	534	1.13
15	A'	467	423	0.75
16	A'	212	192	3.61
17	A"	3330	3018	3.45
18	A"	3234	2931	31.68
19	A"	1619	1468	0.14
20	A"	1408	1276	0.02
21	A"	1250	1133	0.07
22	A"	1195	1083	0.05
23	A"	1116	1012	0.89
24	A"	1013	918	0.00
25	A"	923	836	0.22
26	A"	607	550	0.03
27	A"	209	190	7.66

Atom	x (Å)	y (Å)	z (Å)
H1	-0.128	0.676	2.063
H2	1.133	1.673	1.228
C3	0.287	1.012	1.131
H4	-0.128	0.676	-2.063
H5	1.133	1.673	-1.228
C6	0.287	1.012	-1.131
C7	0.287	0.035	0.000
H8	-1.719	1.142	0.000
C9	-0.654	1.188	0.000
N10	-0.218	-2.457	0.000
C11	-0.001	-1.355	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8117	1.0743	4.1257	3.6621	3.2382	2.1997	2.6465	2.1897	3.7522	2.8972
H2	1.8117		1.0777	3.6621	2.4551	2.5912	2.2150	3.1501	2.2216	4.5156	3.4584
C3	1.0743	1.0777		3.2382	2.5912	2.2618	1.4948	2.3067	1.4819	3.6839	2.6390
H4	4.1257	3.6621	3.2382		1.8117	1.0743	2.1997	2.6465	2.1897	3.7522	2.8972
H5	3.6621	2.4551	2.5912	1.8117		1.0777	2.2150	3.1501	2.2216	4.5156	3.4584
C6	3.2382	2.5912	2.2618	1.0743	1.0777		1.4948	2.3067	1.4819	3.6839	2.6390
C7	2.1997	2.2150	1.4948	2.1997	2.2150	1.4948		2.2914	1.4887	2.5427	1.4191
H8	2.6465	3.1501	2.3067	2.6465	3.1501	2.3067	2.2914		1.0660	3.8996	3.0304
C9	2.1897	2.2216	1.4819	2.1897	2.2216	1.4819	1.4887	1.0660		3.6715	2.6254
N10	3.7522	4.5156	3.6839	3.7522	4.5156	3.6839	2.5427	3.8996	3.6715		1.1236
C11	2.8972	3.4584	2.6390	2.8972	3.4584	2.6390	1.4191	3.0304	2.6254	1.1236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.683	H1	C3	C7	116.839
H1	C3	C9	116.985	H2	C3	C7	117.958
H2	C3	C9	119.612	C3	C7	C6	98.327
C3	C7	C9	59.562	C3	C7	C11	129.812
C3	C9	C6	99.488	C3	C9	C7	60.422
C3	C9	H8	129.007	H4	C6	H5	114.683
H4	C6	C7	116.839	H4	C6	C9	116.985
H5	C6	C7	117.958	H5	C6	C9	119.612
C6	C7	C9	59.562	C6	C7	C11	129.812
C6	C9	C7	60.422	C6	C9	H8	129.007
C7	C3	C9	60.016	C7	C6	C9	60.016
C7	C9	H8	126.718	C7	C11	N10	179.386
C9	C7	C11	129.060

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

using model chemistry: HF/Def2TZVPP

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	0.076
2	H	0.052
3	C	-0.033
4	H	0.076
5	H	0.052
6	C	-0.033
7	C	0.189
8	H	0.086
9	C	-0.068
10	N	-0.129
11	C	-0.266

	x	y	z	Total
	-0.117	4.329	0.000	4.330
CHELPG
AIM
ESP

	x	y	z
x	6.467	0.222	0.000
y	0.222	10.135	0.000
z	0.000	0.000	7.452

<r²>	142.893
(<r²>)^1/2	11.954

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

using model chemistry: HF/Def2TZVPP

States and conformations

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