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	hartrees
Energy at 0K	-248.210138
Energy at 298.15K	-248.215256
Nuclear repulsion energy	198.492167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3146	0.12
2	A'	3192	3080	10.16
3	A'	3082	2974	37.85
4	A'	2345	2263	64.46
5	A'	1538	1484	3.97
6	A'	1413	1363	4.15
7	A'	1197	1155	0.77
8	A'	1144	1104	8.03
9	A'	1105	1066	4.32
10	A'	952	919	1.81
11	A'	908	876	39.75
12	A'	799	771	6.73
13	A'	613	591	21.70
14	A'	536	517	0.49
15	A'	430	415	0.72
16	A'	196	189	3.22
17	A"	3193	3082	2.60
18	A"	3086	2978	23.76
19	A"	1488	1436	0.06
20	A"	1295	1249	0.00
21	A"	1146	1106	0.15
22	A"	1092	1053	0.09
23	A"	1027	991	0.74
24	A"	942	909	0.01
25	A"	847	817	0.05
26	A"	555	536	0.13
27	A"	190	184	5.99

Atom	x (Å)	y (Å)	z (Å)
H1	-0.697	-0.056	2.083
H2	-1.532	1.336	1.231
C3	-0.980	0.401	1.139
H4	-0.697	-0.056	-2.083
H5	-1.532	1.336	-1.231
C6	-0.980	0.401	-1.139
C7	0.000	0.266	0.000
H8	-1.399	-1.590	0.000
C9	-1.281	-0.519	0.000
N10	2.460	-0.477	0.000
C11	1.348	-0.154	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8334	1.0863	4.1654	3.6902	3.2657	2.2198	2.6806	2.2121	3.8058	2.9203
H2	1.8334		1.0905	3.6902	2.4622	2.6069	2.2380	3.1779	2.2407	4.5546	3.4687
C3	1.0863	1.0905		3.2657	2.6069	2.2770	1.5082	2.3316	1.4942	3.7285	2.6499
H4	4.1654	3.6902	3.2657		1.8334	1.0863	2.2198	2.6806	2.2121	3.8058	2.9203
H5	3.6902	2.4622	2.6069	1.8334		1.0905	2.2380	3.1779	2.2407	4.5546	3.4687
C6	3.2657	2.6069	2.2770	1.0863	1.0905		1.5082	2.3316	1.4942	3.7285	2.6499
C7	2.2198	2.2380	1.5082	2.2198	2.2380	1.5082		2.3251	1.5029	2.5701	1.4117
H8	2.6806	3.1779	2.3316	2.6806	3.1779	2.3316	2.3251		1.0779	4.0172	3.0997
C9	2.2121	2.2407	1.4942	2.2121	2.2407	1.4942	1.5029	1.0779		3.7419	2.6541
N10	3.8058	4.5546	3.7285	3.8058	4.5546	3.7285	2.5701	4.0172	3.7419		1.1585
C11	2.9203	3.4687	2.6499	2.9203	3.4687	2.6499	1.4117	3.0997	2.6541	1.1585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.756	H1	C3	C7	116.709
H1	C3	C9	117.139	H2	C3	C7	118.007
H2	C3	C9	119.383	C3	C7	C6	98.028
C3	C7	C9	59.501	C3	C7	C11	130.301
C3	C9	C6	99.273	C3	C9	C7	60.427
C3	C9	H8	129.333	H4	C6	H5	114.756
H4	C6	C7	116.709	H4	C6	C9	117.139
H5	C6	C7	118.007	H5	C6	C9	119.383
C6	C7	C9	59.501	C6	C7	C11	130.301
C6	C9	C7	60.427	C6	C9	H8	129.333
C7	C3	C9	60.072	C7	C6	C9	60.072
C7	C9	H8	127.793	C7	C11	N10	178.818
C9	C7	C11	131.156

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.139
2	H	0.121
3	C	-0.303
4	H	0.139
5	H	0.121
6	C	-0.303
7	C	0.168
8	H	0.143
9	C	-0.092
10	N	-0.352
11	C	0.218

	x	y	z	Total
	-4.018	0.408	0.000	4.039
CHELPG
AIM
ESP

	x	y	z
x	10.059	-0.908	0.000
y	-0.908	6.241	0.000
z	0.000	0.000	7.187

<r²>	144.371
(<r²>)^1/2	12.015

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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