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	hartrees
Energy at 0K	-246.693600
Energy at 298.15K	-246.699052
HF Energy	-246.693600
Nuclear repulsion energy	200.454523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3078	0.05
2	A'	3326	3009	17.41
3	A'	3228	2920	43.88
4	A'	2573	2327	96.15
5	A'	1667	1508	3.64
6	A'	1516	1372	4.75
7	A'	1301	1177	1.85
8	A'	1253	1133	7.05
9	A'	1193	1080	6.91
10	A'	1047	947	0.62
11	A'	963	872	48.91
12	A'	907	821	11.69
13	A'	645	584	34.24
14	A'	588	532	1.11
15	A'	466	422	0.72
16	A'	212	192	3.79
17	A"	3327	3010	3.31
18	A"	3231	2923	31.43
19	A"	1619	1464	0.15
20	A"	1408	1273	0.02
21	A"	1249	1130	0.03
22	A"	1193	1080	0.06
23	A"	1115	1008	0.95
24	A"	1012	916	0.00
25	A"	922	834	0.23
26	A"	606	548	0.02
27	A"	209	189	7.89

Atom	x (Å)	y (Å)	z (Å)
H1	-0.144	0.680	2.064
H2	1.100	1.695	1.222
C3	0.264	1.021	1.130
H4	-0.144	0.680	-2.064
H5	1.100	1.695	-1.222
C6	0.264	1.021	-1.130
C7	0.264	0.046	0.000
H8	-1.750	1.153	0.000
C9	-0.683	1.174	0.000
N10	-0.143	-2.474	0.000
C11	0.032	-1.359	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8128	1.0748	4.1273	3.6571	3.2372	2.1971	2.6574	2.1894	3.7689	2.9062
H2	1.8128		1.0779	3.6571	2.4442	2.5853	2.2166	3.1481	2.2241	4.5189	3.4586
C3	1.0748	1.0779		3.2372	2.5853	2.2593	1.4926	2.3127	1.4821	3.6957	2.6448
H4	4.1273	3.6571	3.2372		1.8128	1.0748	2.1971	2.6574	2.1894	3.7689	2.9062
H5	3.6571	2.4442	2.5853	1.8128		1.0779	2.2166	3.1481	2.2241	4.5189	3.4586
C6	3.2372	2.5853	2.2593	1.0748	1.0779		1.4926	2.3127	1.4821	3.6957	2.6448
C7	2.1971	2.2166	1.4926	2.1971	2.2166	1.4926		2.2981	1.4730	2.5523	1.4236
H8	2.6574	3.1481	2.3127	2.6574	3.1481	2.3127	2.2981		1.0667	3.9666	3.0794
C9	2.1894	2.2241	1.4821	2.1894	2.2241	1.4821	1.4730	1.0667		3.6874	2.6316
N10	3.7689	4.5189	3.6957	3.7689	4.5189	3.6957	2.5523	3.9666	3.6874		1.1287
C11	2.9062	3.4586	2.6448	2.9062	3.4586	2.6448	1.4236	3.0794	2.6316	1.1287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.728	H1	C3	C7	116.750
H1	C3	C9	116.909	H2	C3	C7	118.259
H2	C3	C9	119.797	C3	C7	C6	98.371
C3	C7	C9	59.964	C3	C7	C11	130.155
C3	C9	C6	99.314	C3	C9	C7	60.673
C3	C9	H8	129.568	H4	C6	H5	114.728
H4	C6	C7	116.750	H4	C6	C9	116.909
H5	C6	C7	118.259	H5	C6	C9	119.797
C6	C7	C9	59.964	C6	C7	C11	130.155
C6	C9	C7	60.673	C6	C9	H8	129.568
C7	C3	C9	59.363	C7	C6	C9	59.363
C7	C9	H8	128.898	C7	C11	N10	179.536
C9	C7	C11	130.590

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

using model chemistry: HF/daug-cc-pVTZ

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	0.555
2	H	0.482
3	C	-1.614
4	H	0.555
5	H	0.482
6	C	-1.614
7	C	1.068
8	H	0.906
9	C	-0.683
10	N	-1.581
11	C	1.444

	x	y	z	Total
	-0.101	4.349	0.000	4.350
CHELPG
AIM
ESP

	x	y	z
x	6.815	0.158	0.000
y	0.158	10.410	0.000
z	0.000	0.000	7.777

<r²>	142.921
(<r²>)^1/2	11.955

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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