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	hartrees
Energy at 0K	-247.898004
Energy at 298.15K	-247.902968
Nuclear repulsion energy	196.921680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3165	0.00
2	A'	3128	3110	10.18
3	A'	3008	2991	37.49
4	A'	2252	2239	60.43
5	A'	1476	1467	3.76
6	A'	1367	1359	2.63
7	A'	1163	1156	0.29
8	A'	1086	1080	9.56
9	A'	1061	1055	3.07
10	A'	911	906	9.66
11	A'	876	871	30.89
12	A'	762	757	8.94
13	A'	610	607	20.52
14	A'	506	503	0.03
15	A'	413	411	0.87
16	A'	188	187	2.12
17	A"	3131	3113	1.57
18	A"	3013	2995	21.34
19	A"	1409	1401	0.45
20	A"	1264	1257	0.03
21	A"	1106	1099	0.15
22	A"	1037	1031	0.15
23	A"	986	980	0.45
24	A"	906	901	0.08
25	A"	838	833	0.00
26	A"	533	530	0.94
27	A"	183	181	4.15

Atom	x (Å)	y (Å)	z (Å)
H1	-0.135	0.678	2.098
H2	1.166	1.697	1.239
C3	0.293	1.025	1.145
H4	-0.135	0.678	-2.098
H5	1.166	1.697	-1.239
C6	0.293	1.025	-1.145
C7	0.293	0.031	0.000
H8	-1.752	1.175	0.000
C9	-0.659	1.222	0.000
N10	-0.229	-2.514	0.000
C11	-0.004	-1.357	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8632	1.1014	4.1968	3.7242	3.2898	2.2373	2.6953	2.2300	3.8211	2.9259
H2	1.8632		1.1060	3.7242	2.4777	2.6261	2.2525	3.2133	2.2561	4.6059	3.4972
C3	1.1014	1.1060		3.2898	2.6261	2.2897	1.5164	2.3485	1.5015	3.7561	2.6595
H4	4.1968	3.7242	3.2898		1.8632	1.1014	2.2373	2.6953	2.2300	3.8211	2.9259
H5	3.7242	2.4777	2.6261	1.8632		1.1060	2.2525	3.2133	2.2561	4.6059	3.4972
C6	3.2898	2.6261	2.2897	1.1014	1.1060		1.5164	2.3485	1.5015	3.7561	2.6595
C7	2.2373	2.2525	1.5164	2.2373	2.2525	1.5164		2.3434	1.5246	2.5978	1.4191
H8	2.6953	3.2133	2.3485	2.6953	3.2133	2.3485	2.3434		1.0948	3.9913	3.0768
C9	2.2300	2.2561	1.5015	2.2300	2.2561	1.5015	1.5246	1.0948		3.7609	2.6609
N10	3.8211	4.6059	3.7561	3.8211	4.6059	3.7561	2.5978	3.9913	3.7609		1.1788
C11	2.9259	3.4972	2.6595	2.9259	3.4972	2.6595	1.4191	3.0768	2.6609	1.1788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.149	H1	C3	C7	116.549
H1	C3	C9	117.074	H2	C3	C7	117.548
H2	C3	C9	119.039	C3	C7	C6	98.053
C3	C7	C9	59.176	C3	C7	C11	129.882
C3	C9	C6	99.366	C3	C9	C7	60.139
C3	C9	H8	128.852	H4	C6	H5	115.149
H4	C6	C7	116.549	H4	C6	C9	117.074
H5	C6	C7	117.548	H5	C6	C9	119.039
C6	C7	C9	59.176	C6	C7	C11	129.882
C6	C9	C7	60.139	C6	C9	H8	128.852
C7	C3	C9	60.685	C7	C6	C9	60.685
C7	C9	H8	126.135	C7	C11	N10	178.923
C9	C7	C11	129.321

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.051
2	H	0.040
3	C	0.085
4	H	0.051
5	H	0.040
6	C	0.085
7	C	-0.113
8	H	0.031
9	C	-0.062
10	N	-0.114
11	C	-0.093

	x	y	z
x	6.285	0.553	0.000
y	0.553	10.678	0.000
z	0.000	0.000	7.425

<r²>	145.977
(<r²>)^1/2	12.082

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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