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	hartrees
Energy at 0K	-248.101272
Energy at 298.15K	-248.106180
Nuclear repulsion energy	196.159671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3165	0.31
2	A'	3103	3108	13.50
3	A'	2988	2993	45.90
4	A'	2229	2232	56.96
5	A'	1469	1471	3.18
6	A'	1350	1352	2.92
7	A'	1150	1152	0.32
8	A'	1096	1098	7.78
9	A'	1060	1061	4.08
10	A'	908	910	5.36
11	A'	859	861	34.10
12	A'	718	719	6.43
13	A'	590	591	21.76
14	A'	500	501	0.02
15	A'	411	411	0.88
16	A'	187	187	2.16
17	A"	3105	3110	3.49
18	A"	2991	2996	26.19
19	A"	1422	1424	0.04
20	A"	1244	1246	0.00
21	A"	1102	1104	0.10
22	A"	1048	1050	0.19
23	A"	986	987	0.41
24	A"	904	905	0.01
25	A"	814	815	0.00
26	A"	527	528	1.17
27	A"	183	183	4.24

Atom	x (Å)	y (Å)	z (Å)
H1	-0.689	-0.076	2.103
H2	-1.580	1.321	1.257
C3	-0.994	0.389	1.153
H4	-0.689	-0.076	-2.103
H5	-1.580	1.321	-1.257
C6	-0.994	0.389	-1.153
C7	0.000	0.300	0.000
H8	-1.340	-1.632	0.000
C9	-1.290	-0.539	0.000
N10	2.487	-0.468	0.000
C11	1.356	-0.135	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8603	1.1010	4.2065	3.7459	3.3032	2.2448	2.6965	2.2359	3.8293	2.9342
H2	1.8603		1.1056	3.7459	2.5130	2.6489	2.2621	3.2179	2.2631	4.6175	3.5100
C3	1.1010	1.1056		3.3032	2.6489	2.3057	1.5250	2.3521	1.5089	3.7662	2.6701
H4	4.2065	3.7459	3.3032		1.8603	1.1010	2.2448	2.6965	2.2359	3.8293	2.9342
H5	3.7459	2.5130	2.6489	1.8603		1.1056	2.2621	3.2179	2.2631	4.6175	3.5100
C6	3.3032	2.6489	2.3057	1.1010	1.1056		1.5250	2.3521	1.5089	3.7662	2.6701
C7	2.2448	2.2621	1.5250	2.2448	2.2621	1.5250		2.3516	1.5386	2.6031	1.4244
H8	2.6965	3.2179	2.3521	2.6965	3.2179	2.3521	2.3516		1.0942	4.0004	3.0845
C9	2.2359	2.2631	1.5089	2.2359	2.2631	1.5089	1.5386	1.0942		3.7773	2.6767
N10	3.8293	4.6175	3.7662	3.8293	4.6175	3.7662	2.6031	4.0004	3.7773		1.1788
C11	2.9342	3.5100	2.6701	2.9342	3.5100	2.6701	1.4244	3.0845	2.6767	1.1788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.929	H1	C3	C7	116.557
H1	C3	C9	117.041	H2	C3	C7	117.725
H2	C3	C9	119.096	C3	C7	C6	98.218
C3	C7	C9	59.012	C3	C7	C11	129.689
C3	C9	C6	99.640	C3	C9	C7	60.045
C3	C9	H8	128.552	H4	C6	H5	114.929
H4	C6	C7	116.557	H4	C6	C9	117.041
H5	C6	C7	117.725	H5	C6	C9	119.096
C6	C7	C9	59.012	C6	C7	C11	129.689
C6	C9	C7	60.045	C6	C9	H8	128.552
C7	C3	C9	60.943	C7	C6	C9	60.943
C7	C9	H8	125.712	C7	C11	N10	178.653
C9	C7	C11	129.164

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

using model chemistry: BLYP/cc-pVDZ

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	0.023
2	H	0.012
3	C	0.126
4	H	0.023
5	H	0.012
6	C	0.126
7	C	-0.070
8	H	0.004
9	C	-0.036
10	N	-0.080
11	C	-0.141

	x	y	z	Total
	-3.782	0.318	0.000	3.795
CHELPG
AIM
ESP

	x	y	z
x	10.577	-0.948	0.000
y	-0.948	6.455	0.000
z	0.000	0.000	7.479

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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