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	hartrees
Energy at 0K	-246.814287
Energy at 298.15K	-246.819486
Nuclear repulsion energy	197.000575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3178	0.13
2	A'	3227	3104	10.59
3	A'	3124	3005	25.49
4	A'	2340	2251	53.66
5	A'	1559	1500	2.20
6	A'	1403	1350	7.50
7	A'	1191	1146	0.28
8	A'	1167	1123	24.55
9	A'	1110	1068	4.67
10	A'	956	919	5.25
11	A'	911	877	35.47
12	A'	794	764	5.76
13	A'	611	588	12.27
14	A'	571	549	9.71
15	A'	442	425	2.11
16	A'	203	196	1.58
17	A"	3228	3105	1.61
18	A"	3127	3008	15.01
19	A"	1527	1469	0.80
20	A"	1268	1220	0.00
21	A"	1161	1116	0.54
22	A"	1097	1056	0.03
23	A"	1037	998	0.24
24	A"	957	921	0.49
25	A"	808	777	0.03
26	A"	598	576	0.72
27	A"	208	200	3.72

Atom	x (Å)	y (Å)	z (Å)
H1	-0.710	-0.092	2.089
H2	-1.596	1.264	1.211
C3	-1.010	0.350	1.144
H4	-0.710	-0.092	-2.089
H5	-1.596	1.264	-1.211
C6	-1.010	0.350	-1.144
C7	0.000	0.234	0.000
H8	-1.394	-1.676	0.000
C9	-1.271	-0.609	0.000
N10	2.507	-0.316	0.000
C11	1.366	-0.068	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8419	1.0853	4.1773	3.6756	3.2762	2.2299	2.7096	2.2236	3.8418	2.9449
H2	1.8419		1.0877	3.6756	2.4220	2.5929	2.2522	3.1861	2.2536	4.5599	3.4657
C3	1.0853	1.0877		3.2762	2.5929	2.2875	1.5300	2.3583	1.5151	3.7573	2.6696
H4	4.1773	3.6756	3.2762		1.8419	1.0853	2.2299	2.7096	2.2236	3.8418	2.9449
H5	3.6756	2.4220	2.5929	1.8419		1.0877	2.2522	3.1861	2.2536	4.5599	3.4657
C6	3.2762	2.5929	2.2875	1.0853	1.0877		1.5300	2.3583	1.5151	3.7573	2.6696
C7	2.2299	2.2522	1.5300	2.2299	2.2522	1.5300		2.3652	1.5249	2.5665	1.3991
H8	2.7096	3.1861	2.3583	2.7096	3.1861	2.3583	2.3652		1.0746	4.1315	3.1949
C9	2.2236	2.2536	1.5151	2.2236	2.2536	1.5151	1.5249	1.0746		3.7888	2.6918
N10	3.8418	4.5599	3.7573	3.8418	4.5599	3.7573	2.5665	4.1315	3.7888		1.1674
C11	2.9449	3.4657	2.6696	2.9449	3.4657	2.6696	1.3991	3.1949	2.6918	1.1674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.909	H1	C3	C7	115.960
H1	C3	C9	116.573	H2	C3	C7	117.727
H2	C3	C9	119.048	C3	C7	C6	96.757
C3	C7	C9	59.465	C3	C7	C11	131.350
C3	C9	C6	98.032	C3	C9	C7	60.433
C3	C9	H8	130.423	H4	C6	H5	115.909
H4	C6	C7	115.960	H4	C6	C9	116.573
H5	C6	C7	117.727	H5	C6	C9	119.048
C6	C7	C9	59.465	C6	C7	C11	131.350
C6	C9	C7	60.433	C6	C9	H8	130.423
C7	C3	C9	60.102	C7	C6	C9	60.102
C7	C9	H8	130.170	C7	C11	N10	179.823
C9	C7	C11	133.973

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

using model chemistry: B3LYP/3-21G*

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	0.227
2	H	0.211
3	C	-0.258
4	H	0.227
5	H	0.211
6	C	-0.258
7	C	-0.083
8	H	0.211
9	C	-0.195
10	N	-0.494
11	C	0.203

	x	y	z	Total
	-3.791	-0.054	0.000	3.792
CHELPG
AIM
ESP

	x	y	z
x	9.371	-0.595	0.000
y	-0.595	5.310	0.000
z	0.000	0.000	6.454

<r²>	146.461
(<r²>)^1/2	12.102

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

using model chemistry: B3LYP/3-21G*

States and conformations

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