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	hartrees
Energy at 0K	-248.110006
Energy at 298.15K	-248.114909
Nuclear repulsion energy	196.418679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3158	0.53
2	A'	3112	3095	13.48
3	A'	3005	2989	48.77
4	A'	2219	2207	86.73
5	A'	1497	1489	3.16
6	A'	1355	1348	4.70
7	A'	1155	1149	0.09
8	A'	1105	1099	12.71
9	A'	1069	1064	4.36
10	A'	917	912	3.56
11	A'	867	863	44.32
12	A'	721	717	6.66
13	A'	588	585	24.21
14	A'	497	494	0.14
15	A'	412	410	0.89
16	A'	185	184	2.85
17	A"	3115	3098	4.50
18	A"	3009	2993	28.60
19	A"	1457	1450	0.07
20	A"	1249	1242	0.03
21	A"	1109	1103	0.13
22	A"	1059	1053	0.05
23	A"	996	991	0.60
24	A"	916	911	0.12
25	A"	810	806	0.11
26	A"	526	524	0.50
27	A"	183	182	5.34

Atom	x (Å)	y (Å)	z (Å)
H1	-0.694	-0.071	2.100
H2	-1.567	1.321	1.256
C3	-0.993	0.390	1.152
H4	-0.694	-0.071	-2.100
H5	-1.567	1.321	-1.256
C6	-0.993	0.390	-1.152
C7	0.000	0.293	0.000
H8	-1.354	-1.621	0.000
C9	-1.291	-0.535	0.000
N10	2.487	-0.469	0.000
C11	1.355	-0.137	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8471	1.0948	4.1993	3.7361	3.2981	2.2411	2.6919	2.2316	3.8323	2.9349
H2	1.8471		1.0991	3.7361	2.5116	2.6452	2.2564	3.2063	2.2583	4.6061	3.4992
C3	1.0948	1.0991		3.2981	2.6452	2.3049	1.5244	2.3456	1.5074	3.7650	2.6684
H4	4.1993	3.7361	3.2981		1.8471	1.0948	2.2411	2.6919	2.2316	3.8323	2.9349
H5	3.7361	2.5116	2.6452	1.8471		1.0991	2.2564	3.2063	2.2583	4.6061	3.4992
C6	3.2981	2.6452	2.3049	1.0948	1.0991		1.5244	2.3456	1.5074	3.7650	2.6684
C7	2.2411	2.2564	1.5244	2.2411	2.2564	1.5244		2.3439	1.5333	2.6007	1.4217
H8	2.6919	3.2063	2.3456	2.6919	3.2063	2.3456	2.3439		1.0877	4.0093	3.0885
C9	2.2316	2.2583	1.5074	2.2316	2.2583	1.5074	1.5333	1.0877		3.7780	2.6757
N10	3.8323	4.6061	3.7650	3.8323	4.6061	3.7650	2.6007	4.0093	3.7780		1.1792
C11	2.9349	3.4992	2.6684	2.9349	3.4992	2.6684	1.4217	3.0885	2.6757	1.1792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.691	H1	C3	C7	116.707
H1	C3	C9	117.208	H2	C3	C7	117.739
H2	C3	C9	119.265	C3	C7	C6	98.224
C3	C7	C9	59.073	C3	C7	C11	129.813
C3	C9	C6	99.731	C3	C9	C7	60.171
C3	C9	H8	128.607	H4	C6	H5	114.691
H4	C6	C7	116.707	H4	C6	C9	117.208
H5	C6	C7	117.739	H5	C6	C9	119.265
C6	C7	C9	59.073	C6	C7	C11	129.813
C6	C9	C7	60.171	C6	C9	H8	128.607
C7	C3	C9	60.756	C7	C6	C9	60.756
C7	C9	H8	125.976	C7	C11	N10	178.745
C9	C7	C11	129.736

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

using model chemistry: BLYP/6-31+G**

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	0.159
2	H	0.147
3	C	-0.375
4	H	0.159
5	H	0.147
6	C	-0.375
7	C	0.366
8	H	0.153
9	C	-0.026
10	N	-0.587
11	C	0.232

	x	y	z	Total
	-4.262	0.415	0.000	4.282
CHELPG
AIM
ESP

<r²>	147.540
(<r²>)^1/2	12.147

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

using model chemistry: BLYP/6-31+G**

States and conformations

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