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	hartrees
Energy at 0K	-246.839413
Energy at 298.15K	-246.844455
Nuclear repulsion energy	199.600306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3127	0.20
2	A'	3121	3070	7.72
3	A'	3004	2955	34.64
4	A'	2304	2267	73.21
5	A'	1504	1480	3.88
6	A'	1393	1370	5.69
7	A'	1186	1167	0.35
8	A'	1089	1071	17.30
9	A'	1073	1056	4.73
10	A'	923	908	11.55
11	A'	904	890	38.00
12	A'	801	788	13.90
13	A'	628	618	23.23
14	A'	528	519	0.15
15	A'	425	418	1.19
16	A'	189	186	2.93
17	A"	3124	3073	0.80
18	A"	3012	2963	18.29
19	A"	1424	1401	3.94
20	A"	1288	1267	0.57
21	A"	1117	1099	0.35
22	A"	1037	1020	0.04
23	A"	999	983	0.62
24	A"	918	903	0.55
25	A"	857	843	0.00
26	A"	549	540	0.29
27	A"	184	181	5.22

Atom	x (Å)	y (Å)	z (Å)
H1	-0.129	0.672	2.082
H2	1.150	1.688	1.210
C3	0.285	1.014	1.128
H4	-0.129	0.672	-2.082
H5	1.150	1.688	-1.210
C6	0.285	1.014	-1.128
C7	0.285	0.031	0.000
H8	-1.746	1.134	0.000
C9	-0.659	1.194	0.000
N10	-0.213	-2.478	0.000
C11	0.005	-1.338	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8522	1.0950	4.1649	3.6750	3.2552	2.2178	2.6764	2.2114	3.7771	2.8970
H2	1.8522		1.0998	3.6750	2.4191	2.5822	2.2267	3.1865	2.2314	4.5474	3.4536
C3	1.0950	1.0998		3.2552	2.5822	2.2564	1.4966	2.3256	1.4817	3.7036	2.6232
H4	4.1649	3.6750	3.2552		1.8522	1.0950	2.2178	2.6764	2.2114	3.7771	2.8970
H5	3.6750	2.4191	2.5822	1.8522		1.0998	2.2267	3.1865	2.2314	4.5474	3.4536
C6	3.2552	2.5822	2.2564	1.0950	1.0998		1.4966	2.3256	1.4817	3.7036	2.6232
C7	2.2178	2.2267	1.4966	2.2178	2.2267	1.4966		2.3104	1.4978	2.5578	1.3966
H8	2.6764	3.1865	2.3256	2.6764	3.1865	2.3256	2.3104		1.0882	3.9235	3.0288
C9	2.2114	2.2314	1.4817	2.2114	2.2314	1.4817	1.4978	1.0882		3.6991	2.6174
N10	3.7771	4.5474	3.7036	3.7771	4.5474	3.7036	2.5578	3.9235	3.6991		1.1613
C11	2.8970	3.4536	2.6232	2.8970	3.4536	2.6232	1.3966	3.0288	2.6174	1.1613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.108	H1	C3	C7	116.849
H1	C3	C9	117.449	H2	C3	C7	117.283
H2	C3	C9	118.875	C3	C7	C6	97.850
C3	C7	C9	59.317	C3	C7	C11	130.074
C3	C9	C6	99.177	C3	C9	C7	60.299
C3	C9	H8	128.984	H4	C6	H5	115.108
H4	C6	C7	116.849	H4	C6	C9	117.449
H5	C6	C7	117.283	H5	C6	C9	118.875
C6	C7	C9	59.317	C6	C7	C11	130.074
C6	C9	C7	60.299	C6	C9	H8	128.984
C7	C3	C9	60.385	C7	C6	C9	60.385
C7	C9	H8	125.873	C7	C11	N10	179.318
C9	C7	C11	129.420

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

using model chemistry: LSDA/6-311G*

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	0.270
2	H	0.254
3	C	-0.491
4	H	0.270
5	H	0.254
6	C	-0.491
7	C	0.013
8	H	0.260
9	C	-0.155
10	N	-0.209
11	C	0.026

	x	y	z	Total
	-0.086	4.044	0.000	4.045
CHELPG
AIM
ESP

	x	y	z
x	6.306	0.558	0.000
y	0.558	10.746	0.000
z	0.000	0.000	7.400

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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