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	hartrees
Energy at 0K	-248.164632
Energy at 298.15K	-248.169781
Nuclear repulsion energy	198.568377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3149	0.03
2	A'	3227	3093	10.86
3	A'	3109	2980	37.65
4	A'	2354	2256	85.99
5	A'	1543	1478	4.58
6	A'	1424	1365	4.34
7	A'	1205	1155	0.38
8	A'	1128	1081	11.50
9	A'	1101	1055	3.48
10	A'	948	908	1.54
11	A'	913	875	45.89
12	A'	816	782	10.89
13	A'	625	599	25.09
14	A'	528	506	0.23
15	A'	431	413	0.76
16	A'	194	186	3.12
17	A"	3230	3095	1.36
18	A"	3115	2985	24.28
19	A"	1481	1419	0.90
20	A"	1315	1260	0.03
21	A"	1150	1102	0.04
22	A"	1077	1032	0.03
23	A"	1026	983	0.62
24	A"	937	898	0.06
25	A"	871	835	0.03
26	A"	554	531	0.31
27	A"	189	182	6.01

Atom	x (Å)	y (Å)	z (Å)
H1	-0.133	0.675	2.082
H2	1.147	1.689	1.229
C3	0.287	1.020	1.138
H4	-0.133	0.675	-2.082
H5	1.147	1.689	-1.229
C6	0.287	1.020	-1.138
C7	0.287	0.035	0.000
H8	-1.743	1.158	0.000
C9	-0.661	1.203	0.000
N10	-0.213	-2.493	0.000
C11	0.002	-1.351	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8428	1.0899	4.1643	3.6924	3.2654	2.2183	2.6761	2.2120	3.7918	2.9081
H2	1.8428		1.0938	3.6924	2.4585	2.6058	2.2332	3.1857	2.2402	4.5668	3.4737
C3	1.0899	1.0938		3.2654	2.6058	2.2752	1.5047	2.3313	1.4921	3.7267	2.6453
H4	4.1643	3.6924	3.2654		1.8428	1.0899	2.2183	2.6761	2.2120	3.7918	2.9081
H5	3.6924	2.4585	2.6058	1.8428		1.0938	2.2332	3.1857	2.2402	4.5668	3.4737
C6	3.2654	2.6058	2.2752	1.0899	1.0938		1.5047	2.3313	1.4921	3.7267	2.6453
C7	2.2183	2.2332	1.5047	2.2183	2.2332	1.5047		2.3200	1.5038	2.5774	1.4152
H8	2.6761	3.1857	2.3313	2.6761	3.1857	2.3313	2.3200		1.0830	3.9587	3.0561
C9	2.2120	2.2402	1.4921	2.2120	2.2402	1.4921	1.5038	1.0830		3.7227	2.6381
N10	3.7918	4.5668	3.7267	3.7918	4.5668	3.7267	2.5774	3.9587	3.7227		1.1623
C11	2.9081	3.4737	2.6453	2.9081	3.4737	2.6453	1.4152	3.0561	2.6381	1.1623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.112	H1	C3	C7	116.601
H1	C3	C9	117.041	H2	C3	C7	117.631
H2	C3	C9	119.269	C3	C7	C6	98.230
C3	C7	C9	59.465	C3	C7	C11	129.874
C3	C9	C6	99.359	C3	C9	C7	60.299
C3	C9	H8	129.040	H4	C6	H5	115.112
H4	C6	C7	116.601	H4	C6	C9	117.041
H5	C6	C7	117.631	H5	C6	C9	119.269
C6	C7	C9	59.465	C6	C7	C11	129.874
C6	C9	C7	60.299	C6	C9	H8	129.040
C7	C3	C9	60.236	C7	C6	C9	60.236
C7	C9	H8	126.730	C7	C11	N10	179.029
C9	C7	C11	129.284

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.461
2	H	-0.409
3	C	0.689
4	H	-0.461
5	H	-0.409
6	C	0.689
7	C	1.216
8	H	-0.562
9	C	0.597
10	N	-0.231
11	C	-0.659

	x	y	z	Total
	0.004	4.255	0.000	4.255
CHELPG
AIM
ESP

	x	y	z
x	7.212	0.356	0.000
y	0.356	11.622	0.000
z	0.000	0.000	8.179

<r²>	144.410
(<r²>)^1/2	12.017

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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