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	hartrees
Energy at 0K	-248.128629
Energy at 298.15K	-248.133674
Nuclear repulsion energy	195.361827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3171	0.71
2	A'	3237	3111	21.58
3	A'	3122	3000	36.46
4	A'	2260	2172	92.44
5	A'	1543	1483	2.56
6	A'	1416	1361	4.75
7	A'	1182	1136	1.08
8	A'	1158	1113	25.05
9	A'	1107	1064	7.57
10	A'	954	917	3.22
11	A'	904	869	50.15
12	A'	753	724	5.03
13	A'	592	569	26.18
14	A'	525	505	1.85
15	A'	432	415	2.84
16	A'	196	189	1.84
17	A"	3235	3110	4.61
18	A"	3124	3003	30.78
19	A"	1506	1448	3.09
20	A"	1278	1228	0.16
21	A"	1157	1112	1.50
22	A"	1102	1059	0.27
23	A"	1023	983	0.12
24	A"	948	911	1.33
25	A"	825	793	0.00
26	A"	548	526	1.63
27	A"	189	181	3.78

Atom	x (Å)	y (Å)	z (Å)
H1	-0.722	-0.071	2.105
H2	-1.577	1.301	1.240
C3	-1.007	0.375	1.155
H4	-0.722	-0.071	-2.105
H5	-1.577	1.301	-1.240
C6	-1.007	0.375	-1.155
C7	0.000	0.251	0.000
H8	-1.427	-1.646	0.000
C9	-1.300	-0.574	0.000
N10	2.524	-0.389	0.000
C11	1.373	-0.109	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8332	1.0875	4.2095	3.7152	3.3022	2.2484	2.7216	2.2400	3.8817	2.9697
H2	1.8332		1.0907	3.7152	2.4806	2.6303	2.2641	3.2010	2.2652	4.6053	3.4963
C3	1.0875	1.0907		3.3022	2.6303	2.3095	1.5368	2.3656	1.5235	3.7923	2.6885
H4	4.2095	3.7152	3.3022		1.8332	1.0875	2.2484	2.7216	2.2400	3.8817	2.9697
H5	3.7152	2.4806	2.6303	1.8332		1.0907	2.2641	3.2010	2.2652	4.6053	3.4963
C6	3.3022	2.6303	2.3095	1.0875	1.0907		1.5368	2.3656	1.5235	3.7923	2.6885
C7	2.2484	2.2641	1.5368	2.2484	2.2641	1.5368		2.3742	1.5402	2.6039	1.4191
H8	2.7216	3.2010	2.3656	2.7216	3.2010	2.3656	2.3742		1.0794	4.1464	3.1940
C9	2.2400	2.2652	1.5235	2.2400	2.2652	1.5235	1.5402	1.0794		3.8289	2.7132
N10	3.8817	4.6053	3.7923	3.8817	4.6053	3.7923	2.6039	4.1464	3.8289		1.1850
C11	2.9697	3.4963	2.6885	2.9697	3.4963	2.6885	1.4191	3.1940	2.7132	1.1850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.623	H1	C3	C7	116.870
H1	C3	C9	117.182	H2	C3	C7	118.013
H2	C3	C9	119.184	C3	C7	C6	97.422
C3	C7	C9	59.354	C3	C7	C11	130.839
C3	C9	C6	98.571	C3	C9	C7	60.212
C3	C9	H8	129.900	H4	C6	H5	114.623
H4	C6	C7	116.870	H4	C6	C9	117.182
H5	C6	C7	118.013	H5	C6	C9	119.184
C6	C7	C9	59.354	C6	C7	C11	130.839
C6	C9	C7	60.212	C6	C9	H8	129.900
C7	C3	C9	60.434	C7	C6	C9	60.434
C7	C9	H8	129.148	C7	C11	N10	178.960
C9	C7	C11	132.891

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

using model chemistry: B3LYP/LANL2DZ

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	0.253
2	H	0.218
3	C	-0.471
4	H	0.253
5	H	0.218
6	C	-0.471
7	C	0.178
8	H	0.265
9	C	-0.191
10	N	-0.029
11	C	-0.222

	x	y	z	Total
	-4.250	0.227	0.000	4.256
CHELPG
AIM
ESP

	x	y	z
x	10.679	-0.597	0.000
y	-0.597	5.879	0.000
z	0.000	0.000	6.788

<r²>	148.926
(<r²>)^1/2	12.204

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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