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	hartrees
Energy at 0K	-248.129136
Energy at 298.15K	-248.134181
Nuclear repulsion energy	195.347180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3172	0.74
2	A'	3237	3112	21.72
3	A'	3122	3001	36.83
4	A'	2259	2171	92.25
5	A'	1543	1483	2.53
6	A'	1415	1360	4.72
7	A'	1182	1136	1.06
8	A'	1159	1114	24.78
9	A'	1106	1063	7.57
10	A'	953	917	3.34
11	A'	904	869	50.20
12	A'	752	723	5.06
13	A'	591	569	26.22
14	A'	524	504	1.79
15	A'	432	415	2.81
16	A'	196	188	1.84
17	A"	3236	3111	4.62
18	A"	3125	3004	31.16
19	A"	1506	1448	3.05
20	A"	1278	1229	0.17
21	A"	1157	1112	1.49
22	A"	1102	1060	0.26
23	A"	1023	984	0.12
24	A"	947	911	1.30
25	A"	826	794	0.00
26	A"	547	526	1.64
27	A"	189	181	3.80

Atom	x (Å)	y (Å)	z (Å)
H1	-0.722	-0.071	2.105
H2	-1.577	1.301	1.241
C3	-1.007	0.375	1.155
H4	-0.722	-0.071	-2.105
H5	-1.577	1.301	-1.241
C6	-1.007	0.375	-1.155
C7	0.000	0.252	0.000
H8	-1.425	-1.646	0.000
C9	-1.300	-0.574	0.000
N10	2.524	-0.390	0.000
C11	1.372	-0.109	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8332	1.0875	4.2096	3.7156	3.3024	2.2485	2.7213	2.2400	3.8816	2.9694
H2	1.8332		1.0907	3.7156	2.4813	2.6308	2.2640	3.2011	2.2651	4.6062	3.4967
C3	1.0875	1.0907		3.3024	2.6308	2.3098	1.5369	2.3654	1.5236	3.7926	2.6885
H4	4.2096	3.7156	3.3024		1.8332	1.0875	2.2485	2.7213	2.2400	3.8816	2.9694
H5	3.7156	2.4813	2.6308	1.8332		1.0907	2.2640	3.2011	2.2651	4.6062	3.4967
C6	3.3024	2.6308	2.3098	1.0875	1.0907		1.5369	2.3654	1.5236	3.7926	2.6885
C7	2.2485	2.2640	1.5369	2.2485	2.2640	1.5369		2.3739	1.5408	2.6044	1.4192
H8	2.7213	3.2011	2.3654	2.7213	3.2011	2.3654	2.3739		1.0794	4.1439	3.1919
C9	2.2400	2.2651	1.5236	2.2400	2.2651	1.5236	1.5408	1.0794		3.8287	2.7129
N10	3.8816	4.6062	3.7926	3.8816	4.6062	3.7926	2.6044	4.1439	3.8287		1.1853
C11	2.9694	3.4967	2.6885	2.9694	3.4967	2.6885	1.4192	3.1919	2.7129	1.1853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.624	H1	C3	C7	116.880
H1	C3	C9	117.184	H2	C3	C7	118.003
H2	C3	C9	119.170	C3	C7	C6	97.435
C3	C7	C9	59.345	C3	C7	C11	130.819
C3	C9	C6	98.582	C3	C9	C7	60.200
C3	C9	H8	129.877	H4	C6	H5	114.624
H4	C6	C7	116.880	H4	C6	C9	117.184
H5	C6	C7	118.003	H5	C6	C9	119.170
C6	C7	C9	59.345	C6	C7	C11	130.819
C6	C9	C7	60.200	C6	C9	H8	129.877
C7	C3	C9	60.455	C7	C6	C9	60.455
C7	C9	H8	129.065	C7	C11	N10	178.954
C9	C7	C11	132.805

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

using model chemistry: B3LYP/SDD

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	0.252
2	H	0.215
3	C	-0.470
4	H	0.252
5	H	0.215
6	C	-0.470
7	C	0.173
8	H	0.265
9	C	-0.190
10	N	-0.020
11	C	-0.222

	x	y	z	Total
	-4.246	0.229	0.000	4.252
CHELPG
AIM
ESP

	x	y	z
x	10.699	-0.600	0.000
y	-0.600	5.890	0.000
z	0.000	0.000	6.798

<r²>	148.942
(<r²>)^1/2	12.204

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

using model chemistry: B3LYP/SDD

States and conformations

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