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	hartrees
Energy at 0K	-245.024638
Energy at 298.15K	-245.029548
Nuclear repulsion energy	195.014451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3131	0.86
2	A'	3529	3116	26.24
3	A'	3386	2990	0.08
4	A'	2399	2118	0.11
5	A'	1674	1478	8.05
6	A'	1518	1341	4.78
7	A'	1309	1156	6.54
8	A'	1230	1086	2.92
9	A'	1164	1028	3.00
10	A'	1013	894	18.92
11	A'	987	872	6.42
12	A'	932	823	9.70
13	A'	655	579	3.76
14	A'	532	470	0.66
15	A'	461	407	0.87
16	A'	201	177	1.89
17	A"	3544	3130	4.19
18	A"	3390	2993	2.00
19	A"	1610	1422	0.23
20	A"	1420	1254	0.26
21	A"	1220	1077	0.20
22	A"	1189	1050	0.44
23	A"	1094	966	0.00
24	A"	997	880	0.01
25	A"	946	835	0.02
26	A"	553	488	0.18
27	A"	187	165	3.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.177	-0.728	2.100
H2	-1.045	-1.782	1.200
C3	-0.212	-1.069	1.133
H4	0.177	-0.728	-2.100
H5	-1.045	-1.782	-1.200
C6	-0.212	-1.069	-1.133
C7	-0.212	-0.045	0.000
H8	1.878	-1.211	0.000
C9	0.786	-1.187	0.000
N10	-0.047	2.586	0.000
C11	-0.119	1.391	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8483	1.0965	4.2006	3.6740	3.2748	2.2423	2.7455	2.2345	3.9293	2.9979
H2	1.8483		1.0991	3.6740	2.4003	2.5785	2.2699	3.2107	2.2688	4.6386	3.5169
C3	1.0965	1.0991		3.2748	2.5785	2.2668	1.5273	2.3812	1.5144	3.8300	2.7102
H4	4.2006	3.6740	3.2748		1.8483	1.0965	2.2423	2.7455	2.2345	3.9293	2.9979
H5	3.6740	2.4003	2.5785	1.8483		1.0991	2.2699	3.2107	2.2688	4.6386	3.5169
C6	3.2748	2.5785	2.2668	1.0965	1.0991		1.5273	2.3812	1.5144	3.8300	2.7102
C7	2.2423	2.2699	1.5273	2.2423	2.2699	1.5273		2.3927	1.5158	2.6361	1.4393
H8	2.7455	3.2107	2.3812	2.7455	3.2107	2.3812	2.3927		1.0921	4.2571	3.2802
C9	2.2345	2.2688	1.5144	2.2345	2.2688	1.5144	1.5158	1.0921		3.8632	2.7318
N10	3.9293	4.6386	3.8300	3.9293	4.6386	3.8300	2.6361	4.2571	3.8632		1.1969
C11	2.9979	3.5169	2.7102	2.9979	3.5169	2.7102	1.4393	3.2802	2.7318	1.1969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.657	H1	C3	C7	116.468
H1	C3	C9	116.792	H2	C3	C7	118.692
H2	C3	C9	119.639	C3	C7	C6	95.820
C3	C7	C9	59.688	C3	C7	C11	131.983
C3	C9	C6	96.907	C3	C9	C7	60.533
C3	C9	H8	131.320	H4	C6	H5	114.657
H4	C6	C7	116.468	H4	C6	C9	116.792
H5	C6	C7	118.692	H5	C6	C9	119.639
C6	C7	C9	59.688	C6	C7	C11	131.983
C6	C9	C7	60.533	C6	C9	H8	131.320
C7	C3	C9	59.779	C7	C6	C9	59.779
C7	C9	H8	132.456	C7	C11	N10	179.760
C9	C7	C11	135.157

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

using model chemistry: B1B95/STO-3G

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	0.101
2	H	0.094
3	C	-0.134
4	H	0.101
5	H	0.094
6	C	-0.134
7	C	-0.037
8	H	0.114
9	C	-0.088
10	N	-0.177
11	C	0.065

	x	y	z	Total
	0.468	-3.071	0.000	3.107
CHELPG
AIM
ESP

	x	y	z
x	2.969	-0.016	0.000
y	-0.016	6.275	0.000
z	0.000	0.000	3.790

<r²>	148.536
(<r²>)^1/2	12.188

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

using model chemistry: B1B95/STO-3G

States and conformations

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