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	hartrees
Energy at 0K	-248.289662
Energy at 298.15K	-248.294786
HF Energy	-248.289662
Nuclear repulsion energy	199.025957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3129	0.01
2	A'	3186	3067	10.53
3	A'	3080	2965	38.99
4	A'	2331	2244	77.80
5	A'	1539	1481	3.22
6	A'	1408	1355	5.11
7	A'	1197	1152	0.49
8	A'	1142	1099	12.11
9	A'	1106	1065	4.29
10	A'	955	919	0.47
11	A'	904	870	46.66
12	A'	798	768	7.30
13	A'	611	588	24.76
14	A'	533	513	0.26
15	A'	431	415	0.80
16	A'	197	190	3.11
17	A"	3188	3069	1.98
18	A"	3084	2969	25.31
19	A"	1494	1438	0.49
20	A"	1296	1248	0.00
21	A"	1149	1106	0.12
22	A"	1092	1051	0.04
23	A"	1030	992	0.59
24	A"	944	908	0.04
25	A"	847	816	0.08
26	A"	555	534	0.25
27	A"	192	184	5.97

Atom	x (Å)	y (Å)	z (Å)
H1	-0.134	0.676	2.077
H2	1.143	1.678	1.238
C3	0.287	1.015	1.139
H4	-0.134	0.676	-2.077
H5	1.143	1.678	-1.238
C6	0.287	1.015	-1.139
C7	0.287	0.032	0.000
H8	-1.730	1.162	0.000
C9	-0.656	1.205	0.000
N10	-0.217	-2.483	0.000
C11	-0.002	-1.349	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8279	1.0831	4.1545	3.6912	3.2614	2.2150	2.6646	2.2062	3.7816	2.9036
H2	1.8279		1.0872	3.6912	2.4753	2.6116	2.2304	3.1710	2.2343	4.5497	3.4650
C3	1.0831	1.0872		3.2614	2.6116	2.2780	1.5048	2.3214	1.4906	3.7138	2.6402
H4	4.1545	3.6912	3.2614		1.8279	1.0831	2.2150	2.6646	2.2062	3.7816	2.9036
H5	3.6912	2.4753	2.6116	1.8279		1.0872	2.2304	3.1710	2.2343	4.5497	3.4650
C6	3.2614	2.6116	2.2780	1.0831	1.0872		1.5048	2.3214	1.4906	3.7138	2.6402
C7	2.2150	2.2304	1.5048	2.2150	2.2304	1.5048		2.3123	1.5047	2.5653	1.4108
H8	2.6646	3.1710	2.3214	2.6646	3.1710	2.3214	2.3123		1.0755	3.9471	3.0485
C9	2.2062	2.2343	1.4906	2.2062	2.2343	1.4906	1.5047	1.0755		3.7141	2.6360
N10	3.7816	4.5497	3.7138	3.7816	4.5497	3.7138	2.5653	3.9471	3.7141		1.1546
C11	2.9036	3.4650	2.6402	2.9036	3.4650	2.6402	1.4108	3.0485	2.6360	1.1546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.757	H1	C3	C7	116.783
H1	C3	C9	117.127	H2	C3	C7	117.844
H2	C3	C9	119.341	C3	C7	C6	98.385
C3	C7	C9	59.380	C3	C7	C11	129.768
C3	C9	C6	99.656	C3	C9	C7	60.314
C3	C9	H8	128.824	H4	C6	H5	114.757
H4	C6	C7	116.783	H4	C6	C9	117.127
H5	C6	C7	117.844	H5	C6	C9	119.341
C6	C7	C9	59.380	C6	C7	C11	129.768
C6	C9	C7	60.314	C6	C9	H8	128.824
C7	C3	C9	60.306	C7	C6	C9	60.306
C7	C9	H8	126.524	C7	C11	N10	178.926
C9	C7	C11	129.391

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

using model chemistry: B3LYP/Def2TZVPP

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	0.094
2	H	0.083
3	C	-0.084
4	H	0.094
5	H	0.083
6	C	-0.084
7	C	0.096
8	H	0.114
9	C	-0.096
10	N	0.025
11	C	-0.327

	x	y	z	Total
	-0.051	4.207	0.000	4.207
CHELPG
AIM
ESP

	x	y	z
x	6.850	0.367	0.000
y	0.367	11.244	0.000
z	0.000	0.000	7.879

<r²>	144.148
(<r²>)^1/2	12.006

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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