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	hartrees
Energy at 0K	-248.110544
Energy at 298.15K	-248.115591
HF Energy	-248.110544
Nuclear repulsion energy	198.557838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3154	0.65
2	A'	3139	3094	13.11
3	A'	3029	2985	47.67
4	A'	2259	2227	76.01
5	A'	1508	1486	3.18
6	A'	1381	1361	4.67
7	A'	1178	1161	0.36
8	A'	1113	1097	12.66
9	A'	1084	1069	3.96
10	A'	934	920	2.48
11	A'	890	877	42.27
12	A'	781	770	10.45
13	A'	609	600	21.84
14	A'	516	509	0.04
15	A'	424	418	0.92
16	A'	189	187	2.69
17	A"	3141	3096	3.70
18	A"	3033	2989	31.41
19	A"	1465	1444	0.19
20	A"	1273	1255	0.00
21	A"	1129	1113	0.09
22	A"	1067	1052	0.11
23	A"	1014	999	0.48
24	A"	931	918	0.04
25	A"	841	829	0.03
26	A"	546	538	0.69
27	A"	185	182	5.01

Atom	x (Å)	y (Å)	z (Å)
H1	-0.132	0.669	2.081
H2	1.158	1.678	1.241
C3	0.295	1.016	1.142
H4	-0.132	0.669	-2.081
H5	1.158	1.678	-1.241
C6	0.295	1.016	-1.142
C7	0.295	0.032	0.000
H8	-1.727	1.156	0.000
C9	-0.647	1.210	0.000
N10	-0.242	-2.487	0.000
C11	-0.009	-1.346	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8404	1.0880	4.1618	3.7036	3.2695	2.2178	2.6661	2.2106	3.7822	2.8991
H2	1.8404		1.0924	3.7036	2.4820	2.6196	2.2348	3.1829	2.2395	4.5657	3.4700
C3	1.0880	1.0924		3.2695	2.6196	2.2841	1.5074	2.3257	1.4927	3.7231	2.6403
H4	4.1618	3.7036	3.2695		1.8404	1.0880	2.2178	2.6661	2.2106	3.7822	2.8991
H5	3.7036	2.4820	2.6196	1.8404		1.0924	2.2348	3.1829	2.2395	4.5657	3.4700
C6	3.2695	2.6196	2.2841	1.0880	1.0924		1.5074	2.3257	1.4927	3.7231	2.6403
C7	2.2178	2.2348	1.5074	2.2178	2.2348	1.5074		2.3127	1.5079	2.5754	1.4103
H8	2.6661	3.1829	2.3257	2.6661	3.1829	2.3257	2.3127		1.0810	3.9342	3.0345
C9	2.2106	2.2395	1.4927	2.2106	2.2395	1.4927	1.5079	1.0810		3.7190	2.6336
N10	3.7822	4.5657	3.7231	3.7822	4.5657	3.7231	2.5754	3.9342	3.7190		1.1652
C11	2.8991	3.4700	2.6403	2.8991	3.4700	2.6403	1.4103	3.0345	2.6336	1.1652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	115.145	H1	C3	C7	116.487
H1	C3	C9	117.005	H2	C3	C7	117.664
H2	C3	C9	119.262	C3	C7	C6	98.512
C3	C7	C9	59.345	C3	C7	C11	129.598
C3	C9	C6	99.829	C3	C9	C7	60.310
C3	C9	H8	128.568	H4	C6	H5	115.145
H4	C6	C7	116.487	H4	C6	C9	117.005
H5	C6	C7	117.664	H5	C6	C9	119.262
C6	C7	C9	59.345	C6	C7	C11	129.598
C6	C9	C7	60.310	C6	C9	H8	128.568
C7	C3	C9	60.344	C7	C6	C9	60.344
C7	C9	H8	125.788	C7	C11	N10	179.107
C9	C7	C11	128.946

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

using model chemistry: B97D3/TZVP

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	0.141
2	H	0.130
3	C	-0.370
4	H	0.141
5	H	0.130
6	C	-0.370
7	C	0.143
8	H	0.149
9	C	-0.016
10	N	-0.074
11	C	-0.003

	x	y	z	Total
	0.034	4.170	0.000	4.170
CHELPG
AIM
ESP

	x	y	z
x	6.745	0.584	0.000
y	0.584	11.518	0.000
z	0.000	0.000	7.773

<r²>	144.222
(<r²>)^1/2	12.009

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

using model chemistry: B97D3/TZVP

States and conformations

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