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	hartrees
Energy at 0K	-245.416153
Energy at 298.15K	-245.421307
Nuclear repulsion energy	197.782177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3181	2.26
2	A'	3164	3107	4.87
3	A'	3050	2995	17.97
4	A'	2304	2263	55.75
5	A'	1500	1473	3.79
6	A'	1407	1382	8.18
7	A'	1170	1149	0.18
8	A'	1118	1098	35.27
9	A'	1087	1067	2.31
10	A'	936	919	25.80
11	A'	910	894	16.76
12	A'	810	795	9.41
13	A'	619	608	13.11
14	A'	574	563	5.54
15	A'	435	427	2.17
16	A'	202	198	1.58
17	A"	3166	3109	0.04
18	A"	3057	3002	7.40
19	A"	1454	1427	5.19
20	A"	1249	1226	0.18
21	A"	1129	1109	0.75
22	A"	1064	1045	0.04
23	A"	1007	989	0.27
24	A"	927	910	1.66
25	A"	822	807	0.01
26	A"	595	585	0.56
27	A"	202	198	3.21

Atom	x (Å)	y (Å)	z (Å)
H1	0.172	-0.688	2.091
H2	-1.079	-1.731	1.187
C3	-0.228	-1.038	1.133
H4	0.172	-0.688	-2.091
H5	-1.079	-1.731	-1.187
C6	-0.228	-1.038	-1.133
C7	-0.228	-0.027	0.000
H8	1.833	-1.177	0.000
C9	0.750	-1.184	0.000
N10	0.021	2.519	0.000
C11	-0.092	1.352	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8626	1.0950	4.1812	3.6596	3.2677	2.2289	2.7146	2.2248	3.8318	2.9329
H2	1.8626		1.0981	3.6596	2.3734	2.5664	2.2435	3.1931	2.2471	4.5478	3.4473
C3	1.0950	1.0981		3.2677	2.5664	2.2670	1.5186	2.3570	1.5042	3.7419	2.6484
H4	4.1812	3.6596	3.2677		1.8626	1.0950	2.2289	2.7146	2.2248	3.8318	2.9329
H5	3.6596	2.3734	2.5664	1.8626		1.0981	2.2435	3.1931	2.2471	4.5478	3.4473
C6	3.2677	2.5664	2.2670	1.0950	1.0981		1.5186	2.3570	1.5042	3.7419	2.6484
C7	2.2289	2.2435	1.5186	2.2289	2.2435	1.5186		2.3607	1.5149	2.5589	1.3857
H8	2.7146	3.1931	2.3570	2.7146	3.1931	2.3570	2.3607		1.0840	4.1169	3.1783
C9	2.2248	2.2471	1.5042	2.2248	2.2471	1.5042	1.5149	1.0840		3.7748	2.6720
N10	3.8318	4.5478	3.7419	3.8318	4.5478	3.7419	2.5589	4.1169	3.7748		1.1732
C11	2.9329	3.4473	2.6484	2.9329	3.4473	2.6484	1.3857	3.1783	2.6720	1.1732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.266	H1	C3	C7	116.091
H1	C3	C9	116.861	H2	C3	C7	117.138
H2	C3	C9	118.590	C3	C7	C6	96.554
C3	C7	C9	59.450	C3	C7	C11	131.476
C3	C9	C6	97.799	C3	C9	C7	60.398
C3	C9	H8	130.501	H4	C6	H5	116.266
H4	C6	C7	116.091	H4	C6	C9	116.861
H5	C6	C7	117.138	H5	C6	C9	118.590
C6	C7	C9	59.450	C6	C7	C11	131.476
C6	C9	C7	60.398	C6	C9	H8	130.501
C7	C3	C9	60.152	C7	C6	C9	60.152
C7	C9	H8	129.813	C7	C11	N10	179.878
C9	C7	C11	134.150

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

using model chemistry: LSDA/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	0.250
2	H	0.234
3	C	-0.313
4	H	0.250
5	H	0.234
6	C	-0.313
7	C	-0.089
8	H	0.234
9	C	-0.196
10	N	-0.453
11	C	0.164

	x	y	z	Total
	0.522	-3.754	0.000	3.790
CHELPG
AIM
ESP

	x	y	z
x	5.280	0.173	0.000
y	0.173	9.660	0.000
z	0.000	0.000	6.476

<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: LSDA/3-21G*

States and conformations

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