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	hartrees
Energy at 0K	-248.142030
Energy at 298.15K	-248.147197
Nuclear repulsion energy	198.857242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3139	0.06
2	A'	3234	3077	10.40
3	A'	3122	2971	35.58
4	A'	2381	2265	72.91
5	A'	1563	1487	4.32
6	A'	1438	1369	4.34
7	A'	1221	1162	0.72
8	A'	1152	1096	11.48
9	A'	1117	1063	3.63
10	A'	963	916	2.13
11	A'	926	881	46.26
12	A'	829	789	9.52
13	A'	634	604	23.50
14	A'	534	508	0.63
15	A'	435	414	0.94
16	A'	196	187	2.88
17	A"	3236	3079	1.60
18	A"	3127	2975	21.49
19	A"	1506	1433	0.25
20	A"	1329	1265	0.01
21	A"	1166	1109	0.14
22	A"	1099	1046	0.09
23	A"	1041	991	0.47
24	A"	957	910	0.10
25	A"	880	837	0.03
26	A"	558	531	0.18
27	A"	191	182	5.62

Atom	x (Å)	y (Å)	z (Å)
H1	-0.692	-0.046	2.078
H2	-1.526	1.349	1.227
C3	-0.976	0.412	1.134
H4	-0.692	-0.046	-2.078
H5	-1.526	1.349	-1.227
C6	-0.976	0.412	-1.134
C7	0.000	0.281	0.000
H8	-1.384	-1.576	0.000
C9	-1.277	-0.503	0.000
N10	2.449	-0.520	0.000
C11	1.342	-0.167	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8341	1.0860	4.1551	3.6819	3.2569	2.2141	2.6717	2.2061	3.7954	2.9099
H2	1.8341		1.0901	3.6819	2.4531	2.5989	2.2299	3.1748	2.2349	4.5602	3.4679
C3	1.0860	1.0901		3.2569	2.5989	2.2690	1.5021	2.3254	1.4882	3.7260	2.6446
H4	4.1551	3.6819	3.2569		1.8341	1.0860	2.2141	2.6717	2.2061	3.7954	2.9099
H5	3.6819	2.4531	2.5989	1.8341		1.0901	2.2299	3.1748	2.2349	4.5602	3.4679
C6	3.2569	2.5989	2.2690	1.0860	1.0901		1.5021	2.3254	1.4882	3.7260	2.6446
C7	2.2141	2.2299	1.5021	2.2141	2.2299	1.5021		2.3168	1.4983	2.5765	1.4148
H8	2.6717	3.1748	2.3254	2.6717	3.1748	2.3254	2.3168		1.0787	3.9757	3.0690
C9	2.2061	2.2349	1.4882	2.2061	2.2349	1.4882	1.4983	1.0787		3.7252	2.6400
N10	3.7954	4.5602	3.7260	3.7954	4.5602	3.7260	2.5765	3.9757	3.7252		1.1618
C11	2.9099	3.4679	2.6446	2.9099	3.4679	2.6446	1.4148	3.0690	2.6400	1.1618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.878	H1	C3	C7	116.706
H1	C3	C9	117.102	H2	C3	C7	117.807
H2	C3	C9	119.377	C3	C7	C6	98.094
C3	C7	C9	59.471	C3	C7	C11	130.070
C3	C9	C6	99.336	C3	C9	C7	60.391
C3	C9	H8	129.194	H4	C6	H5	114.878
H4	C6	C7	116.706	H4	C6	C9	117.102
H5	C6	C7	117.807	H5	C6	C9	119.377
C6	C7	C9	59.471	C6	C7	C11	130.070
C6	C9	C7	60.391	C6	C9	H8	129.194
C7	C3	C9	60.138	C7	C6	C9	60.138
C7	C9	H8	127.295	C7	C11	N10	179.235
C9	C7	C11	129.960

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

using model chemistry: mPW1PW91/6-31G**

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	0.166
2	H	0.149
3	C	-0.271
4	H	0.166
5	H	0.149
6	C	-0.271
7	C	-0.004
8	H	0.169
9	C	-0.084
10	N	-0.502
11	C	0.333

	x	y	z	Total
	-4.042	0.419	0.000	4.063
CHELPG
AIM
ESP

<r²>	143.713
(<r²>)^1/2	11.988

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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