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	hartrees
Energy at 0K	-248.152035
Energy at 298.15K	-248.157168
Nuclear repulsion energy	198.917133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3135	0.49
2	A'	3195	3076	14.72
3	A'	3086	2971	45.42
4	A'	2346	2258	73.63
5	A'	1548	1490	3.34
6	A'	1423	1370	5.17
7	A'	1210	1165	0.44
8	A'	1137	1095	14.87
9	A'	1109	1068	3.28
10	A'	954	919	2.11
11	A'	914	880	48.55
12	A'	803	773	10.54
13	A'	623	600	25.77
14	A'	535	515	0.24
15	A'	432	415	1.11
16	A'	193	186	2.82
17	A"	3197	3077	3.82
18	A"	3090	2975	29.23
19	A"	1496	1440	0.76
20	A"	1311	1262	0.05
21	A"	1154	1111	0.12
22	A"	1086	1046	0.09
23	A"	1034	996	0.47
24	A"	947	912	0.17
25	A"	868	835	0.04
26	A"	559	538	0.34
27	A"	191	184	5.54

Atom	x (Å)	y (Å)	z (Å)
H1	-0.688	-0.057	2.079
H2	-1.543	1.327	1.233
C3	-0.979	0.398	1.137
H4	-0.688	-0.057	-2.079
H5	-1.543	1.327	-1.233
C6	-0.979	0.398	-1.137
C7	0.000	0.287	0.000
H8	-1.345	-1.596	0.000
C9	-1.271	-0.519	0.000
N10	2.447	-0.490	0.000
C11	1.341	-0.150	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8337	1.0865	4.1588	3.6901	3.2612	2.2169	2.6696	2.2088	3.7866	2.9068
H2	1.8337		1.0906	3.6901	2.4657	2.6067	2.2322	3.1786	2.2365	4.5547	3.4673
C3	1.0865	1.0906		3.2612	2.6067	2.2735	1.5043	2.3249	1.4899	3.7175	2.6414
H4	4.1588	3.6901	3.2612		1.8337	1.0865	2.2169	2.6696	2.2088	3.7866	2.9068
H5	3.6901	2.4657	2.6067	1.8337		1.0906	2.2322	3.1786	2.2365	4.5547	3.4673
C6	3.2612	2.6067	2.2735	1.0865	1.0906		1.5043	2.3249	1.4899	3.7175	2.6414
C7	2.2169	2.2322	1.5043	2.2169	2.2322	1.5043		2.3141	1.5052	2.5676	1.4108
H8	2.6696	3.1786	2.3249	2.6696	3.1786	2.3249	2.3141		1.0796	3.9500	3.0509
C9	2.2088	2.2365	1.4899	2.2088	2.2365	1.4899	1.5052	1.0796		3.7184	2.6385
N10	3.7866	4.5547	3.7175	3.7866	4.5547	3.7175	2.5676	3.9500	3.7184		1.1569
C11	2.9068	3.4673	2.6414	2.9068	3.4673	2.6414	1.4108	3.0509	2.6385	1.1569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.755	H1	C3	C7	116.747
H1	C3	C9	117.169	H2	C3	C7	117.805
H2	C3	C9	119.342	C3	C7	C6	98.168
C3	C7	C9	59.349	C3	C7	C11	129.921
C3	C9	C6	99.452	C3	C9	C7	60.296
C3	C9	H8	128.897	H4	C6	H5	114.755
H4	C6	C7	116.747	H4	C6	C9	117.169
H5	C6	C7	117.805	H5	C6	C9	119.342
C6	C7	C9	59.349	C6	C7	C11	129.921
C6	C9	C7	60.296	C6	C9	H8	128.897
C7	C3	C9	60.355	C7	C6	C9	60.355
C7	C9	H8	126.298	C7	C11	N10	179.072
C9	C7	C11	129.582

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

using model chemistry: B3PW91/6-311G*

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	0.233
3	C	-0.419
4	H	0.252
5	H	0.233
6	C	-0.419
7	C	-0.005
8	H	0.242
9	C	-0.171
10	N	-0.271
11	C	0.073

	x	y	z	Total
	-4.050	0.381	0.000	4.068
CHELPG
AIM
ESP

<r²>	143.776
(<r²>)^1/2	11.991

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

using model chemistry: B3PW91/6-311G*

States and conformations

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