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	hartrees
Energy at 0K	-40.964094
Energy at 298.15K	-40.969084
Nuclear repulsion energy	98.418635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3165	2.13
2	A'	3224	3122	31.39
3	A'	3106	3008	44.95
4	A'	2232	2162	92.42
5	A'	1533	1484	2.53
6	A'	1408	1364	4.60
7	A'	1181	1144	0.57
8	A'	1153	1116	25.07
9	A'	1096	1062	6.98
10	A'	958	928	3.33
11	A'	895	866	50.26
12	A'	743	719	4.95
13	A'	585	566	28.60
14	A'	509	493	1.25
15	A'	422	408	2.64
16	A'	194	188	1.71
17	A"	3223	3121	9.43
18	A"	3109	3011	39.31
19	A"	1494	1447	1.46
20	A"	1275	1235	0.25
21	A"	1152	1115	0.98
22	A"	1100	1065	0.10
23	A"	1018	986	0.05
24	A"	937	908	1.16
25	A"	826	800	0.00
26	A"	526	509	1.78
27	A"	185	179	4.04

Atom	x (Å)	y (Å)	z (Å)
H1	-0.670	-0.168	2.115
H2	-1.716	1.081	1.251
C3	-1.020	0.239	1.162
H4	-0.670	-0.168	-2.115
H5	-1.716	1.081	-1.251
C6	-1.020	0.239	-1.162
C7	0.000	0.262	0.000
H8	-1.144	-1.835	0.000
C9	-1.182	-0.749	0.000
N10	2.617	-0.053	0.000
C11	1.429	0.078	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8452	1.0944	4.2304	3.7399	3.3206	2.2599	2.7343	2.2527	3.9100	2.9900
H2	1.8452		1.0968	3.7399	2.5014	2.6485	2.2764	3.2241	2.2807	4.6508	3.5309
C3	1.0944	1.0968		3.3206	2.6485	2.3234	1.5459	2.3803	1.5340	3.8287	2.7153
H4	4.2304	3.7399	3.3206		1.8452	1.0944	2.2599	2.7343	2.2527	3.9100	2.9900
H5	3.7399	2.5014	2.6485	1.8452		1.0968	2.2764	3.2241	2.2807	4.6508	3.5309
C6	3.3206	2.6485	2.3234	1.0944	1.0968		1.5459	2.3803	1.5340	3.8287	2.7153
C7	2.2599	2.2764	1.5459	2.2599	2.2764	1.5459		2.3884	1.5557	2.6358	1.4411
H8	2.7343	3.2241	2.3803	2.7343	3.2241	2.3803	2.3884		1.0859	4.1617	3.2065
C9	2.2527	2.2807	1.5340	2.2527	2.2807	1.5340	1.5557	1.0859		3.8623	2.7394
N10	3.9100	4.6508	3.8287	3.9100	4.6508	3.8287	2.6358	4.1617	3.8623		1.1948
C11	2.9900	3.5309	2.7153	2.9900	3.5309	2.7153	1.4411	3.2065	2.7394	1.1948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.732	H1	C3	C7	116.697
H1	C3	C9	116.990	H2	C3	C7	117.956
H2	C3	C9	119.274	C3	C7	C6	97.441
C3	C7	C9	59.287	C3	C7	C11	130.716
C3	C9	C6	98.452	C3	C9	C7	60.038
C3	C9	H8	129.816	H4	C6	H5	114.732
H4	C6	C7	116.697	H4	C6	C9	116.990
H5	C6	C7	117.956	H5	C6	C9	119.274
C6	C7	C9	59.287	C6	C7	C11	130.716
C6	C9	C7	60.038	C6	C9	H8	129.816
C7	C3	C9	60.675	C7	C6	C9	60.675
C7	C9	H8	128.543	C7	C11	N10	178.973
C9	C7	C11	132.127

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

using model chemistry: B3LYP/CEP-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	0.184
2	H	0.222
3	C	-0.593
4	H	0.184
5	H	0.222
6	C	-0.593
7	C	0.144
8	H	0.301
9	C	-0.171
10	N	0.416
11	C	-0.315

	x	y	z	Total
	-4.344	-0.363	0.000	4.359
CHELPG
AIM
ESP

	x	y	z
x	10.992	0.161	0.000
y	0.161	5.896	0.000
z	0.000	0.000	7.019

<r²>	119.694
(<r²>)^1/2	10.940

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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