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	hartrees
Energy at 0K	-248.029539
Energy at 298.15K	-248.034544
HF Energy	-248.029539
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3148	1.72
2	A'	3149	3087	14.11
3	A'	3040	2980	52.51
4	A'	2265	2221	67.69
5	A'	1530	1500	3.71
6	A'	1392	1364	3.76
7	A'	1189	1166	0.66
8	A'	1123	1101	10.82
9	A'	1093	1072	4.03
10	A'	941	923	3.47
11	A'	897	880	39.97
12	A'	782	766	10.30
13	A'	617	605	20.41
14	A'	510	500	0.39
15	A'	422	414	0.94
16	A'	188	185	2.92
17	A"	3151	3090	5.98
18	A"	3042	2983	30.96
19	A"	1486	1457	0.01
20	A"	1293	1268	0.00
21	A"	1140	1118	0.04
22	A"	1071	1050	0.12
23	A"	1024	1004	0.49
24	A"	939	921	0.02
25	A"	853	836	0.02
26	A"	538	528	0.47
27	A"	182	179	5.31

Atom	x (Å)	y (Å)	z (Å)
H1	-0.132	0.672	2.086
H2	1.167	1.679	1.251
C3	0.299	1.018	1.144
H4	-0.132	0.672	-2.086
H5	1.167	1.679	-1.251
C6	0.299	1.018	-1.144
C7	0.299	0.032	0.000
H8	-1.725	1.168	0.000
C9	-0.642	1.220	0.000
N10	-0.256	-2.500	0.000
C11	-0.014	-1.350	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8438	1.0921	4.1728	3.7201	3.2776	2.2243	2.6720	2.2168	3.7985	2.9078
H2	1.8438		1.0967	3.7201	2.5018	2.6322	2.2430	3.1926	2.2467	4.5884	3.4839
C3	1.0921	1.0967		3.2776	2.6322	2.2886	1.5104	2.3300	1.4949	3.7407	2.6488
H4	4.1728	3.7201	3.2776		1.8438	1.0921	2.2243	2.6720	2.2168	3.7985	2.9078
H5	3.7201	2.5018	2.6322	1.8438		1.0967	2.2430	3.1926	2.2467	4.5884	3.4839
C6	3.2776	2.6322	2.2886	1.0921	1.0967		1.5104	2.3300	1.4949	3.7407	2.6488
C7	2.2243	2.2430	1.5104	2.2243	2.2430	1.5104		2.3212	1.5152	2.5921	1.4175
H8	2.6720	3.1926	2.3300	2.6720	3.1926	2.3300	2.3212		1.0849	3.9518	3.0447
C9	2.2168	2.2467	1.4949	2.2168	2.2467	1.4949	1.5152	1.0849		3.7402	2.6459
N10	3.7985	4.5884	3.7407	3.7985	4.5884	3.7407	2.5921	3.9518	3.7402		1.1747
C11	2.9078	3.4839	2.6488	2.9078	3.4839	2.6488	1.4175	3.0447	2.6459	1.1747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.730	H1	C3	C7	116.636
H1	C3	C9	117.151	H2	C3	C7	117.883
H2	C3	C9	119.408	C3	C7	C6	98.555
C3	C7	C9	59.341	C3	C7	C11	129.631
C3	C9	C6	99.825	C3	C9	C7	60.270
C3	C9	H8	128.654	H4	C6	H5	114.730
H4	C6	C7	116.636	H4	C6	C9	117.151
H5	C6	C7	117.883	H5	C6	C9	119.408
C6	C7	C9	59.341	C6	C7	C11	129.631
C6	C9	C7	60.270	C6	C9	H8	128.654
C7	C3	C9	60.389	C7	C6	C9	60.389
C7	C9	H8	126.283	C7	C11	N10	179.117
C9	C7	C11	129.286

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	H	0.181
2	H	0.167
3	C	-0.329
4	H	0.181
5	H	0.167
6	C	-0.329
7	C	0.044
8	H	0.186
9	C	-0.093
10	N	-0.487
11	C	0.312

	x	y	z	Total
	-0.005	4.008	0.000	4.008
CHELPG
AIM
ESP

	x	y	z
x	5.874	0.657	0.000
y	0.657	10.403	0.000
z	0.000	0.000	6.990

<r²>	144.736
(<r²>)^1/2	12.031

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

using model chemistry: B97D3/6-31G*

States and conformations

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