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	hartrees
Energy at 0K	-248.057811
Energy at 298.15K	-248.051565
HF Energy	-248.210152
Nuclear repulsion energy	198.480000

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	114.619	H1	C3	C7	116.712
H1	C3	C9	117.057	H2	C3	C7	118.292
H2	C3	C9	119.671	C3	C7	C6	98.379
C3	C7	C9	59.797	C3	C7	C11	130.175
C3	C9	C6	99.414	C3	C9	C7	60.570
C3	C9	H8	129.468	H4	C6	H5	114.619
H4	C6	C7	116.712	H4	C6	C9	117.057
H5	C6	C7	118.292	H5	C6	C9	119.671
C6	C7	C9	59.797	C6	C7	C11	130.175
C6	C9	C7	60.570	C6	C9	H8	129.468
C7	C3	C9	59.633	C7	C6	C9	59.633
C7	C9	H8	128.840	C7	C11	N10	179.508
C9	C7	C11	131.111

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

using model chemistry: G4

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

<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: G4

States and conformations

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