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	hartrees
Energy at 0K	-246.722297
Energy at 298.15K	-246.727541
Nuclear repulsion energy	197.267432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	3187	0.37
2	A'	3237	3112	9.20
3	A'	3132	3010	22.52
4	A'	2345	2254	57.75
5	A'	1553	1493	2.67
6	A'	1418	1363	7.85
7	A'	1194	1147	0.12
8	A'	1165	1120	30.44
9	A'	1114	1070	4.02
10	A'	957	920	7.23
11	A'	922	886	35.28
12	A'	817	786	7.52
13	A'	619	595	12.80
14	A'	578	556	8.96
15	A'	445	428	2.36
16	A'	204	196	1.55
17	A"	3239	3113	0.96
18	A"	3136	3014	13.74
19	A"	1517	1458	1.51
20	A"	1271	1222	0.00
21	A"	1163	1118	0.54
22	A"	1099	1056	0.03
23	A"	1037	996	0.20
24	A"	956	918	0.88
25	A"	824	792	0.04
26	A"	604	580	0.62
27	A"	207	199	3.58

Atom	x (Å)	y (Å)	z (Å)
H1	-0.710	-0.086	2.087
H2	-1.587	1.274	1.200
C3	-1.007	0.355	1.140
H4	-0.710	-0.086	-2.087
H5	-1.587	1.274	-1.200
C6	-1.007	0.355	-1.140
C7	0.000	0.229	0.000
H8	-1.405	-1.671	0.000
C9	-1.271	-0.604	0.000
N10	2.504	-0.325	0.000
C11	1.363	-0.074	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8457	1.0864	4.1740	3.6644	3.2705	2.2270	2.7105	2.2221	3.8401	2.9420
H2	1.8457		1.0886	3.6644	2.4009	2.5804	2.2477	3.1855	2.2512	4.5540	3.4589
C3	1.0864	1.0886		3.2705	2.5804	2.2798	1.5261	2.3583	1.5128	3.7538	2.6649
H4	4.1740	3.6644	3.2705		1.8457	1.0864	2.2270	2.7105	2.2221	3.8401	2.9420
H5	3.6644	2.4009	2.5804	1.8457		1.0886	2.2477	3.1855	2.2512	4.5540	3.4589
C6	3.2705	2.5804	2.2798	1.0864	1.0886		1.5261	2.3583	1.5128	3.7538	2.6649
C7	2.2270	2.2477	1.5261	2.2270	2.2477	1.5261		2.3625	1.5197	2.5649	1.3966
H8	2.7105	3.1855	2.3583	2.7105	3.1855	2.3583	2.3625		1.0753	4.1339	3.1952
C9	2.2221	2.2512	1.5128	2.2221	2.2512	1.5128	1.5197	1.0753		3.7859	2.6873
N10	3.8401	4.5540	3.7538	3.8401	4.5540	3.7538	2.5649	4.1339	3.7859		1.1683
C11	2.9420	3.4589	2.6649	2.9420	3.4589	2.6649	1.3966	3.1952	2.6873	1.1683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.127	H1	C3	C7	115.939
H1	C3	C9	116.543	H2	C3	C7	117.575
H2	C3	C9	118.944	C3	C7	C6	96.646
C3	C7	C9	59.561	C3	C7	C11	131.451
C3	C9	C6	97.784	C3	C9	C7	60.430
C3	C9	H8	130.587	H4	C6	H5	116.127
H4	C6	C7	115.939	H4	C6	C9	116.543
H5	C6	C7	117.575	H5	C6	C9	118.944
C6	C7	C9	59.561	C6	C7	C11	131.451
C6	C9	C7	60.430	C6	C9	H8	130.587
C7	C3	C9	60.009	C7	C6	C9	60.009
C7	C9	H8	130.345	C7	C11	N10	179.867
C9	C7	C11	134.231

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

using model chemistry: B3PW91/3-21G

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	0.252
2	H	0.236
3	C	-0.297
4	H	0.252
5	H	0.236
6	C	-0.297
7	C	-0.113
8	H	0.238
9	C	-0.219
10	N	-0.510
11	C	0.222

	x	y	z	Total
	-3.866	-0.044	0.000	3.867
CHELPG
AIM
ESP

<r²>	146.079
(<r²>)^1/2	12.086

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

using model chemistry: B3PW91/3-21G

States and conformations

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