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	hartrees
Energy at 0K	-246.617767
Energy at 298.15K	-246.623240
Nuclear repulsion energy	199.901980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3095	0.31
2	A'	3354	3028	18.61
3	A'	3253	2937	43.34
4	A'	2605	2351	83.82
5	A'	1681	1517	4.26
6	A'	1530	1381	4.39
7	A'	1313	1185	2.22
8	A'	1262	1139	6.55
9	A'	1201	1084	6.06
10	A'	1055	952	0.20
11	A'	976	881	53.27
12	A'	918	829	9.66
13	A'	655	592	34.37
14	A'	587	530	1.50
15	A'	469	423	0.84
16	A'	215	194	3.58
17	A"	3355	3028	4.52
18	A"	3255	2938	30.23
19	A"	1629	1470	0.01
20	A"	1423	1285	0.12
21	A"	1258	1136	0.08
22	A"	1203	1086	0.07
23	A"	1123	1014	0.74
24	A"	1022	923	0.01
25	A"	935	844	0.23
26	A"	605	547	0.03
27	A"	209	189	7.48

Atom	x (Å)	y (Å)	z (Å)
H1	-0.698	-0.023	2.067
H2	-1.479	1.384	1.224
C3	-0.962	0.440	1.130
H4	-0.698	-0.023	-2.067
H5	-1.479	1.384	-1.224
C6	-0.962	0.440	-1.130
C7	0.000	0.267	0.000
H8	-1.452	-1.522	0.000
C9	-1.280	-0.467	0.000
N10	2.421	-0.579	0.000
C11	1.347	-0.206	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8164	1.0773	4.1332	3.6635	3.2412	2.2006	2.6621	2.1923	3.7831	2.9136
H2	1.8164		1.0804	3.6635	2.4489	2.5893	2.2215	3.1541	2.2284	4.5351	3.4666
C3	1.0773	1.0804		3.2412	2.5893	2.2610	1.4947	2.3169	1.4836	3.7103	2.6516
H4	4.1332	3.6635	3.2412		1.8164	1.0773	2.2006	2.6621	2.1923	3.7831	2.9136
H5	3.6635	2.4489	2.5893	1.8164		1.0804	2.2215	3.1541	2.2284	4.5351	3.4666
C6	3.2412	2.5893	2.2610	1.0773	1.0804		1.4947	2.3169	1.4836	3.7103	2.6516
C7	2.2006	2.2215	1.4947	2.2006	2.2215	1.4947		2.3042	1.4753	2.5649	1.4280
H8	2.6621	3.1541	2.3169	2.6621	3.1541	2.3169	2.3042		1.0694	3.9864	3.0932
C9	2.1923	2.2284	1.4836	2.1923	2.2284	1.4836	1.4753	1.0694		3.7029	2.6401
N10	3.7831	4.5351	3.7103	3.7831	4.5351	3.7103	2.5649	3.9864	3.7029		1.1369
C11	2.9136	3.4666	2.6516	2.9136	3.4666	2.6516	1.4280	3.0932	2.6401	1.1369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.663	H1	C3	C7	116.714
H1	C3	C9	116.868	H2	C3	C7	118.347
H2	C3	C9	119.883	C3	C7	C6	98.280
C3	C7	C9	59.933	C3	C7	C11	130.232
C3	C9	C6	99.279	C3	C9	C7	60.684
C3	C9	H8	129.619	H4	C6	H5	114.663
H4	C6	C7	116.714	H4	C6	C9	116.868
H5	C6	C7	118.347	H5	C6	C9	119.883
C6	C7	C9	59.933	C6	C7	C11	130.232
C6	C9	C7	60.684	C6	C9	H8	129.619
C7	C3	C9	59.383	C7	C6	C9	59.383
C7	C9	H8	129.083	C7	C11	N10	179.795
C9	C7	C11	130.824

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

using model chemistry: HF/6-31G**

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	0.159	0.176
2	H	0.141	0.142
3	C	-0.220	-0.357
4	H	0.159	0.176
5	H	0.141	0.142
6	C	-0.220	-0.357
7	C	-0.081	0.053
8	H	0.178	0.102
9	C	-0.116	0.037
10	N	-0.462	-0.514
11	C	0.320	0.402

	x	y	z	Total
	-4.194	0.560	0.000	4.231
CHELPG
AIM
ESP

	x	y	z
x	9.001	-0.943	0.000
y	-0.943	5.841	0.000
z	0.000	0.000	6.687

<r²>	143.431
(<r²>)^1/2	11.976

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

using model chemistry: HF/6-31G**

States and conformations

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