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	hartrees
Energy at 0K	-245.210078
Energy at 298.15K	-245.215647
Nuclear repulsion energy	198.916162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3152	0.49
2	A'	3390	3070	11.81
3	A'	3293	2982	22.05
4	A'	2591	2346	71.57
5	A'	1669	1512	2.18
6	A'	1509	1367	8.95
7	A'	1296	1174	19.38
8	A'	1284	1163	4.11
9	A'	1199	1086	7.74
10	A'	1067	966	0.62
11	A'	975	883	46.64
12	A'	919	832	7.56
13	A'	664	601	11.94
14	A'	611	554	21.63
15	A'	490	444	2.51
16	A'	232	210	2.08
17	A"	3391	3071	1.71
18	A"	3296	2985	16.92
19	A"	1634	1480	0.41
20	A"	1368	1239	0.22
21	A"	1277	1156	0.59
22	A"	1186	1074	0.04
23	A"	1111	1006	0.41
24	A"	1026	929	0.26
25	A"	879	796	0.21
26	A"	645	584	0.47
27	A"	222	201	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	-1.444	-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	3.6216	3.2464	2.2134	2.7015	2.2074	3.8265	2.9444
H2	1.8190		1.0746	3.6216	2.3636	2.5499	2.2321	3.1536	2.2362	4.5114	3.4428
C3	1.0733	1.0746		3.2464	2.5499	2.2623	1.5171	2.3443	1.5059	3.7265	2.6621
H4	4.1494	3.6216	3.2464		1.8190	1.0733	2.2134	2.7015	2.2074	3.8265	2.9444
H5	3.6216	2.3636	2.5499	1.8190		1.0746	2.2321	3.1536	2.2362	4.5114	3.4428
C6	3.2464	2.5499	2.2623	1.0733	1.0746		1.5171	2.3443	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	1.3998
H8	2.7015	3.1536	2.3443	2.7015	3.1536	2.3443	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	1.3998	3.2015	2.6730	1.1411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.749	H1	C3	C7	116.357
H1	C3	C9	116.711	H2	C3	C7	117.905
H2	C3	C9	119.187	C3	C7	C6	96.419
C3	C7	C9	60.057	C3	C7	C11	131.702
C3	C9	C6	97.379	C3	C9	C7	60.807
C3	C9	H8	131.074	H4	C6	H5	115.749
H4	C6	C7	116.357	H4	C6	C9	116.711
H5	C6	C7	117.905	H5	C6	C9	119.187
C6	C7	C9	60.057	C6	C7	C11	131.702
C6	C9	C7	60.807	C6	C9	H8	131.074
C7	C3	C9	59.136	C7	C6	C9	59.136
C7	C9	H8	132.073	C7	C11	N10	179.997
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	ESP
1	H	0.253	0.178	0.219
2	H	0.236	0.143	0.201
3	C	-0.260	-0.364	-0.431
4	H	0.253	0.178	0.219
5	H	0.236	0.143	0.201
6	C	-0.260	-0.364	-0.431
7	C	-0.170	0.060	-0.119
8	H	0.253	0.101	0.177
9	C	-0.255	0.041	-0.045
10	N	-0.521	-0.515	-0.527
11	C	0.235	0.402	0.537

	x	y	z	Total
	-4.076	0.027	0.000	4.076
CHELPG	-4.193	0.596	0.000	4.235
AIM
ESP	-4.091	0.074	0.000	4.092

	x	y	z
x	8.686	-0.551	0.000
y	-0.551	5.167	0.000
z	0.000	0.000	6.336

<r²>	145.035
(<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)