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	hartrees
Energy at 0K	-248.193369
Energy at 298.15K	-248.198527
HF Energy	-248.193369
Nuclear repulsion energy	199.549925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3138	0.08
2	A'	3215	3075	11.06
3	A'	3108	2973	34.71
4	A'	2378	2275	79.39
5	A'	1548	1480	3.45
6	A'	1418	1356	5.87
7	A'	1208	1155	0.77
8	A'	1136	1087	12.56
9	A'	1113	1065	4.03
10	A'	956	915	0.06
11	A'	910	871	45.76
12	A'	830	794	13.59
13	A'	619	592	25.73
14	A'	537	514	0.39
15	A'	439	420	0.74
16	A'	188	180	3.32
17	A"	3216	3077	1.03
18	A"	3114	2978	22.92
19	A"	1499	1434	1.13
20	A"	1306	1250	0.01
21	A"	1153	1103	0.08
22	A"	1084	1037	0.01
23	A"	1034	989	0.62
24	A"	944	903	0.11
25	A"	866	829	0.05
26	A"	557	533	0.19
27	A"	187	179	6.43

Atom	x (Å)	y (Å)	z (Å)
H1	-0.129	0.673	2.073
H2	1.144	1.681	1.230
C3	0.290	1.015	1.135
H4	-0.129	0.673	-2.073
H5	1.144	1.681	-1.230
C6	0.290	1.015	-1.135
C7	0.290	0.034	0.000
H8	-1.729	1.147	0.000
C9	-0.655	1.196	0.000
N10	-0.225	-2.476	0.000
C11	-0.002	-1.348	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8294	1.0826	4.1463	3.6803	3.2539	2.2097	2.6607	2.2017	3.7713	2.8980
H2	1.8294		1.0865	3.6803	2.4596	2.6012	2.2256	3.1696	2.2320	4.5455	3.4636
C3	1.0826	1.0865		3.2539	2.6012	2.2709	1.5008	2.3197	1.4882	3.7068	2.6377
H4	4.1463	3.6803	3.2539		1.8294	1.0826	2.2097	2.6607	2.2017	3.7713	2.8980
H5	3.6803	2.4596	2.6012	1.8294		1.0865	2.2256	3.1696	2.2320	4.5455	3.4636
C6	3.2539	2.6012	2.2709	1.0826	1.0865		1.5008	2.3197	1.4882	3.7068	2.6377
C7	2.2097	2.2256	1.5008	2.2097	2.2256	1.5008		2.3049	1.4978	2.5618	1.4120
H8	2.6607	3.1696	2.3197	2.6607	3.1696	2.3197	2.3049		1.0747	3.9218	3.0336
C9	2.2017	2.2320	1.4882	2.2017	2.2320	1.4882	1.4978	1.0747		3.6967	2.6261
N10	3.7713	4.5455	3.7068	3.7713	4.5455	3.7068	2.5618	3.9218	3.6967		1.1498
C11	2.8980	3.4636	2.6377	2.8980	3.4636	2.6377	1.4120	3.0336	2.6261	1.1498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.996	H1	C3	C7	116.671
H1	C3	C9	116.955	H2	C3	C7	117.792
H2	C3	C9	119.378	C3	C7	C6	98.330
C3	C7	C9	59.512	C3	C7	C11	129.773
C3	C9	C6	99.455	C3	C9	C7	60.343
C3	C9	H8	128.951	H4	C6	H5	114.996
H4	C6	C7	116.671	H4	C6	C9	116.955
H5	C6	C7	117.792	H5	C6	C9	119.378
C6	C7	C9	59.512	C6	C7	C11	129.773
C6	C9	C7	60.343	C6	C9	H8	128.951
C7	C3	C9	60.145	C7	C6	C9	60.145
C7	C9	H8	126.483	C7	C11	N10	179.256
C9	C7	C11	128.952

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.299
2	H	0.235
3	C	-0.782
4	H	0.299
5	H	0.235
6	C	-0.782
7	C	0.542
8	H	0.474
9	C	-0.260
10	N	-0.807
11	C	0.546

	x	y	z	Total
	0.004	4.201	0.000	4.201
CHELPG
AIM
ESP

	x	y	z
x	7.170	0.332	0.000
y	0.332	11.283	0.000
z	0.000	0.000	8.123

<r²>	143.159
(<r²>)^1/2	11.965

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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