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	hartrees
Energy at 0K	-245.210079
Energy at 298.15K	-245.215634
Nuclear repulsion energy	198.914426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3142	0.49
2	A'	3390	3060	11.82
3	A'	3293	2972	22.04
4	A'	2591	2339	71.56
5	A'	1669	1507	2.18
6	A'	1509	1362	8.95
7	A'	1296	1170	19.38
8	A'	1284	1159	4.12
9	A'	1199	1082	7.74
10	A'	1067	963	0.62
11	A'	975	880	46.64
12	A'	919	830	7.56
13	A'	664	599	11.94
14	A'	611	552	21.63
15	A'	490	442	2.50
16	A'	232	209	2.08
17	A"	3391	3061	1.70
18	A"	3296	2975	16.93
19	A"	1634	1475	0.41
20	A"	1368	1235	0.22
21	A"	1277	1152	0.59
22	A"	1186	1071	0.04
23	A"	1111	1003	0.41
24	A"	1026	926	0.26
25	A"	879	793	0.21
26	A"	645	582	0.47
27	A"	222	200	4.95

Atom	x (Å)	y (Å)	z (Å)
H1	-0.723	-0.059	2.075
H2	-1.555	1.290	1.182
C3	-0.998	0.372	1.131
H4	-0.723	-0.059	-2.075
H5	-1.555	1.290	-1.182
C6	-0.998	0.372	-1.131
C7	0.000	0.209	0.000
H8	-1.445	-1.632	0.000
C9	-1.262	-0.586	0.000
N10	2.479	-0.349	0.000
C11	1.366	-0.098	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8190	1.0733	4.1494	3.6217	3.2464	2.2134	2.7015	2.2074	3.8265	2.9444
H2	1.8190		1.0746	3.6217	2.3638	2.5500	2.2321	3.1536	2.2362	4.5114	3.4428
C3	1.0733	1.0746		3.2464	2.5500	2.2623	1.5171	2.3444	1.5059	3.7265	2.6621
H4	4.1494	3.6217	3.2464		1.8190	1.0733	2.2134	2.7015	2.2074	3.8265	2.9444
H5	3.6217	2.3638	2.5500	1.8190		1.0746	2.2321	3.1536	2.2362	4.5114	3.4428
C6	3.2464	2.5500	2.2623	1.0733	1.0746		1.5171	2.3444	1.5059	3.7265	2.6621
C7	2.2134	2.2321	1.5171	2.2134	2.2321	1.5171		2.3399	1.4918	2.5409	1.3999
H8	2.7015	3.1536	2.3444	2.7015	3.1536	2.3444	2.3399		1.0617	4.1280	3.2015
C9	2.2074	2.2362	1.5059	2.2074	2.2362	1.5059	1.4918	1.0617		3.7489	2.6730
N10	3.8265	4.5114	3.7265	3.8265	4.5114	3.7265	2.5409	4.1280	3.7489		1.1411
C11	2.9444	3.4428	2.6621	2.9444	3.4428	2.6621	1.3999	3.2015	2.6730	1.1411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.751	H1	C3	C7	116.355
H1	C3	C9	116.709	H2	C3	C7	117.907
H2	C3	C9	119.185	C3	C7	C6	96.422
C3	C7	C9	60.057	C3	C7	C11	131.700
C3	C9	C6	97.380	C3	C9	C7	60.806
C3	C9	H8	131.073	H4	C6	H5	115.751
H4	C6	C7	116.355	H4	C6	C9	116.709
H5	C6	C7	117.907	H5	C6	C9	119.185
C6	C7	C9	60.057	C6	C7	C11	131.700
C6	C9	C7	60.806	C6	C9	H8	131.073
C7	C3	C9	59.137	C7	C6	C9	59.137
C7	C9	H8	132.071	C7	C11	N10	179.998
C9	C7	C11	135.129

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

using model chemistry: HF/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	CHELPG
1	H	0.253	0.204
2	H	0.236	0.170
3	C	-0.260	-0.412
4	H	0.253	0.204
5	H	0.236	0.170
6	C	-0.260	-0.412
7	C	-0.170	-0.024
8	H	0.253	0.128
9	C	-0.255	0.020
10	N	-0.521	-0.518
11	C	0.235	0.472

	x	y	z	Total
	-4.076	0.027	0.000	4.076
CHELPG	-4.079	0.072	0.000	4.079
AIM
ESP

	x	y	z
x	8.687	-0.551	0.000
y	-0.551	5.167	0.000
z	0.000	0.000	6.336

<r²>	145.037
(<r²>)^1/2	12.043

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

using model chemistry: HF/3-21G*

States and conformations

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