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	hartrees
Energy at 0K	-248.018345
Energy at 298.15K	-248.011995
HF Energy	-248.193724
Nuclear repulsion energy	198.105405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3139	0.29
2	A'	3202	3075	12.38
3	A'	3098	2975	43.34
4	A'	2347	2254	68.75
5	A'	1561	1499	3.68
6	A'	1418	1362	4.66
7	A'	1209	1161	0.71
8	A'	1154	1109	9.27
9	A'	1114	1070	4.56
10	A'	959	920	2.04
11	A'	909	873	45.20
12	A'	790	758	6.55
13	A'	619	594	24.03
14	A'	525	504	0.56
15	A'	430	413	0.88
16	A'	194	186	3.06
17	A"	3204	3077	3.67
18	A"	3101	2978	24.28
19	A"	1517	1456	0.00
20	A"	1313	1261	0.00
21	A"	1158	1112	0.10
22	A"	1102	1058	0.14
23	A"	1040	999	0.50
24	A"	952	915	0.02
25	A"	859	825	0.05
26	A"	549	527	0.27
27	A"	190	183	5.80

Atom	x (Å)	y (Å)	z (Å)
H1	-0.691	-0.057	2.084
H2	-1.545	1.332	1.243
C3	-0.982	0.402	1.141
H4	-0.691	-0.057	-2.084
H5	-1.545	1.332	-1.243
C6	-0.982	0.402	-1.141
C7	0.000	0.290	0.000
H8	-1.364	-1.593	0.000
C9	-1.279	-0.515	0.000
N10	2.458	-0.502	0.000
C11	1.347	-0.153	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8346	1.0882	4.1690	3.7057	3.2711	2.2233	2.6752	2.2137	3.8027	2.9171
H2	1.8346		1.0924	3.7057	2.4867	2.6210	2.2402	3.1834	2.2427	4.5752	3.4805
C3	1.0882	1.0924		3.2711	2.6210	2.2826	1.5096	2.3294	1.4938	3.7351	2.6521
H4	4.1690	3.7057	3.2711		1.8346	1.0882	2.2233	2.6752	2.2137	3.8027	2.9171
H5	3.7057	2.4867	2.6210	1.8346		1.0924	2.2402	3.1834	2.2427	4.5752	3.4805
C6	3.2711	2.6210	2.2826	1.0882	1.0924		1.5096	2.3294	1.4938	3.7351	2.6521
C7	2.2233	2.2402	1.5096	2.2233	2.2402	1.5096		2.3247	1.5112	2.5825	1.4180
H8	2.6752	3.1834	2.3294	2.6752	3.1834	2.3294	2.3247		1.0809	3.9746	3.0699
C9	2.2137	2.2427	1.4938	2.2137	2.2427	1.4938	1.5112	1.0809		3.7370	2.6511
N10	3.8027	4.5752	3.7351	3.8027	4.5752	3.7351	2.5825	3.9746	3.7370		1.1645
C11	2.9171	3.4805	2.6521	2.9171	3.4805	2.6521	1.4180	3.0699	2.6511	1.1645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.537	H1	C3	C7	116.745
H1	C3	C9	117.080	H2	C3	C7	118.266
H2	C3	C9	119.711	C3	C7	C6	98.472
C3	C7	C9	59.700	C3	C7	C11	130.058
C3	C9	C6	99.628	C3	C9	C7	60.559
C3	C9	H8	129.310	H4	C6	H5	114.537
H4	C6	C7	116.745	H4	C6	C9	117.080
H5	C6	C7	118.266	H5	C6	C9	119.711
C6	C7	C9	59.700	C6	C7	C11	130.058
C6	C9	C7	60.559	C6	C9	H8	129.310
C7	C3	C9	59.741	C7	C6	C9	59.741
C7	C9	H8	128.668	C7	C11	N10	179.619
C9	C7	C11	130.873

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

using model chemistry: G3B3

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	ESP
1	H	0.176	0.163	0.185
2	H	0.161	0.134	0.167
3	C	-0.326	-0.327	-0.382
4	H	0.176	0.163	0.185
5	H	0.161	0.134	0.167
6	C	-0.326	-0.327	-0.382
7	C	0.066	0.049	0.029
8	H	0.181	0.107	0.136
9	C	-0.086	0.017	-0.008
10	N	-0.486	-0.470	-0.461
11	C	0.304	0.358	0.362

	x	y	z	Total
	-4.001	0.394	0.000	4.020
CHELPG	-4.025	0.446	0.000	4.050
AIM
ESP	-4.041	0.422	0.000	4.063

<r²>	144.649
(<r²>)^1/2	12.027

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

using model chemistry: G3B3

States and conformations

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