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	hartrees
Energy at 0K	-248.112390
Energy at 298.15K	-248.117548
Nuclear repulsion energy	199.280148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3146	0.08
2	A'	3216	3080	9.08
3	A'	3101	2969	34.68
4	A'	2368	2268	64.67
5	A'	1545	1479	4.68
6	A'	1428	1368	3.63
7	A'	1209	1158	0.74
8	A'	1136	1088	8.59
9	A'	1104	1057	3.48
10	A'	954	914	2.10
11	A'	926	886	36.80
12	A'	837	801	11.73
13	A'	629	603	19.34
14	A'	540	517	0.60
15	A'	428	410	0.61
16	A'	198	189	3.11
17	A"	3218	3082	1.84
18	A"	3106	2975	21.32
19	A"	1479	1417	0.19
20	A"	1315	1259	0.04
21	A"	1149	1100	0.14
22	A"	1083	1037	0.10
23	A"	1029	985	0.72
24	A"	943	903	0.04
25	A"	870	833	0.02
26	A"	559	535	0.07
27	A"	190	182	5.79

Atom	x (Å)	y (Å)	z (Å)
H1	-0.146	0.685	2.076
H2	1.105	1.706	1.208
C3	0.258	1.026	1.129
H4	-0.146	0.685	-2.076
H5	1.105	1.706	-1.208
C6	0.258	1.026	-1.129
C7	0.258	0.040	0.000
H8	-1.772	1.154	0.000
C9	-0.696	1.186	0.000
N10	-0.121	-2.498	0.000
C11	0.038	-1.352	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8337	1.0846	4.1511	3.6591	3.2478	2.2108	2.6779	2.2047	3.8002	2.9143
H2	1.8337		1.0889	3.6591	2.4154	2.5767	2.2253	3.1690	2.2303	4.5430	3.4571
C3	1.0846	1.0889		3.2478	2.5767	2.2578	1.4990	2.3267	1.4868	3.7202	2.6421
H4	4.1511	3.6591	3.2478		1.8337	1.0846	2.2108	2.6779	2.2047	3.8002	2.9143
H5	3.6591	2.4154	2.5767	1.8337		1.0889	2.2253	3.1690	2.2303	4.5430	3.4571
C6	3.2478	2.5767	2.2578	1.0846	1.0889		1.4990	2.3267	1.4868	3.7202	2.6421
C7	2.2108	2.2253	1.4990	2.2108	2.2253	1.4990		2.3162	1.4911	2.5664	1.4097
H8	2.6779	3.1690	2.3267	2.6779	3.1690	2.3267	2.3162		1.0765	4.0086	3.0923
C9	2.2047	2.2303	1.4868	2.2047	2.2303	1.4868	1.4911	1.0765		3.7286	2.6422
N10	3.8002	4.5430	3.7202	3.8002	4.5430	3.7202	2.5664	4.0086	3.7286		1.1569
C11	2.9143	3.4571	2.6421	2.9143	3.4571	2.6421	1.4097	3.0923	2.6422	1.1569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.053	H1	C3	C7	116.766
H1	C3	C9	117.186	H2	C3	C7	117.730
H2	C3	C9	119.160	C3	C7	C6	97.717
C3	C7	C9	59.635	C3	C7	C11	130.531
C3	C9	C6	98.796	C3	C9	C7	60.445
C3	C9	H8	129.682	H4	C6	H5	115.053
H4	C6	C7	116.766	H4	C6	C9	117.186
H5	C6	C7	117.730	H5	C6	C9	119.160
C6	C7	C9	59.635	C6	C7	C11	130.531
C6	C9	C7	60.445	C6	C9	H8	129.682
C7	C3	C9	59.920	C7	C6	C9	59.920
C7	C9	H8	128.134	C7	C11	N10	178.933
C9	C7	C11	131.226

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.151
2	H	0.133
3	C	-0.306
4	H	0.151
5	H	0.133
6	C	-0.306
7	C	0.104
8	H	0.156
9	C	-0.106
10	N	-0.364
11	C	0.254

	x	y	z	Total
	-0.178	4.014	0.000	4.018
CHELPG
AIM
ESP

	x	y	z
x	6.052	0.347	0.000
y	0.347	10.154	0.000
z	0.000	0.000	7.150

<r²>	143.350
(<r²>)^1/2	11.973

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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