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	hartrees
Energy at 0K	-248.284584
Energy at 298.15K	-248.289712
HF Energy	-248.284584
Nuclear repulsion energy	199.043273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3140	0.00
2	A'	3181	3078	10.58
3	A'	3075	2975	40.66
4	A'	2328	2252	84.20
5	A'	1538	1488	3.38
6	A'	1407	1361	5.26
7	A'	1196	1157	0.50
8	A'	1141	1103	11.96
9	A'	1105	1069	4.36
10	A'	952	921	0.55
11	A'	902	873	46.51
12	A'	795	770	7.35
13	A'	610	590	24.45
14	A'	531	513	0.30
15	A'	430	416	0.76
16	A'	195	188	3.33
17	A"	3183	3080	1.97
18	A"	3080	2980	24.53
19	A"	1493	1444	0.52
20	A"	1294	1252	0.00
21	A"	1147	1110	0.06
22	A"	1090	1055	0.03
23	A"	1029	996	0.65
24	A"	942	911	0.04
25	A"	846	818	0.10
26	A"	553	535	0.20
27	A"	190	184	6.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.147	0.677	2.077
H2	1.114	1.696	1.234
C3	0.267	1.022	1.138
H4	-0.147	0.677	-2.077
H5	1.114	1.696	-1.234
C6	0.267	1.022	-1.138
C7	0.267	0.041	0.000
H8	-1.756	1.170	0.000
C9	-0.681	1.188	0.000
N10	-0.153	-2.491	0.000
C11	0.031	-1.354	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8272	1.0829	4.1547	3.6871	3.2602	2.2116	2.6735	2.2049	3.7886	2.9111
H2	1.8272		1.0867	3.6871	2.4685	2.6075	2.2314	3.1682	2.2366	4.5452	3.4642
C3	1.0829	1.0867		3.2602	2.6075	2.2760	1.5024	2.3258	1.4903	3.7165	2.6453
H4	4.1547	3.6871	3.2602		1.8272	1.0829	2.2116	2.6735	2.2049	3.7886	2.9111
H5	3.6871	2.4685	2.6075	1.8272		1.0867	2.2314	3.1682	2.2366	4.5452	3.4642
C6	3.2602	2.6075	2.2760	1.0829	1.0867		1.5024	2.3258	1.4903	3.7165	2.6453
C7	2.2116	2.2314	1.5024	2.2116	2.2314	1.5024		2.3166	1.4879	2.5667	1.4153
H8	2.6735	3.1682	2.3258	2.6735	3.1682	2.3258	2.3166		1.0754	3.9967	3.0928
C9	2.2049	2.2366	1.4903	2.2049	2.2366	1.4903	1.4879	1.0754		3.7169	2.6403
N10	3.7886	4.5452	3.7165	3.7886	4.5452	3.7165	2.5667	3.9967	3.7169		1.1514
C11	2.9111	3.4642	2.6453	2.9111	3.4642	2.6453	1.4153	3.0928	2.6403	1.1514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.743	H1	C3	C7	116.693
H1	C3	C9	117.053	H2	C3	C7	118.163
H2	C3	C9	119.617	C3	C7	C6	98.483
C3	C7	C9	59.782	C3	C7	C11	130.070
C3	C9	C6	99.569	C3	C9	C7	60.590
C3	C9	H8	129.344	H4	C6	H5	114.743
H4	C6	C7	116.693	H4	C6	C9	117.053
H5	C6	C7	118.163	H5	C6	C9	119.617
C6	C7	C9	59.782	C6	C7	C11	130.070
C6	C9	C7	60.590	C6	C9	H8	129.344
C7	C3	C9	59.628	C7	C6	C9	59.628
C7	C9	H8	128.594	C7	C11	N10	179.576
C9	C7	C11	130.833

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.265
2	H	0.180
3	C	-0.735
4	H	0.265
5	H	0.180
6	C	-0.735
7	C	0.603
8	H	0.468
9	C	-0.216
10	N	-0.705
11	C	0.430

	x	y	z	Total
	-0.038	4.249	0.000	4.250
CHELPG
AIM
ESP

	x	y	z
x	7.274	0.301	0.000
y	0.301	11.676	0.000
z	0.000	0.000	8.262

<r²>	144.185
(<r²>)^1/2	12.008

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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