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	hartrees
Energy at 0K	-246.691042
Energy at 298.15K	-246.696518
Nuclear repulsion energy	200.445528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3097	0.11
2	A'	3326	3027	17.67
3	A'	3228	2938	44.14
4	A'	2579	2347	87.20
5	A'	1668	1518	3.61
6	A'	1518	1382	4.80
7	A'	1301	1184	1.87
8	A'	1253	1141	7.64
9	A'	1195	1087	6.62
10	A'	1047	953	0.56
11	A'	965	878	48.67
12	A'	909	827	12.36
13	A'	645	587	33.97
14	A'	588	535	1.07
15	A'	467	425	0.77
16	A'	212	193	3.55
17	A"	3327	3028	3.75
18	A"	3230	2940	32.07
19	A"	1619	1473	0.12
20	A"	1408	1281	0.02
21	A"	1249	1137	0.07
22	A"	1194	1086	0.04
23	A"	1116	1015	0.92
24	A"	1013	922	0.00
25	A"	923	840	0.21
26	A"	605	550	0.04
27	A"	208	190	7.52

Atom	x (Å)	y (Å)	z (Å)
H1	-0.695	-0.025	2.064
H2	-1.482	1.374	1.221
C3	-0.961	0.434	1.129
H4	-0.695	-0.025	-2.064
H5	-1.482	1.374	-1.221
C6	-0.961	0.434	-1.129
C7	0.000	0.266	0.000
H8	-1.438	-1.528	0.000
C9	-1.274	-0.474	0.000
N10	2.414	-0.562	0.000
C11	1.345	-0.200	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8129	1.0748	4.1276	3.6561	3.2371	2.1971	2.6585	2.1897	3.7700	2.9069
H2	1.8129		1.0780	3.6561	2.4423	2.5843	2.2168	3.1480	2.2241	4.5187	3.4581
C3	1.0748	1.0780		3.2371	2.5843	2.2588	1.4926	2.3133	1.4823	3.6961	2.6449
H4	4.1276	3.6561	3.2371		1.8129	1.0748	2.1971	2.6585	2.1897	3.7700	2.9069
H5	3.6561	2.4423	2.5843	1.8129		1.0780	2.2168	3.1480	2.2241	4.5187	3.4581
C6	3.2371	2.5843	2.2588	1.0748	1.0780		1.4926	2.3133	1.4823	3.6961	2.6449
C7	2.1971	2.2168	1.4926	2.1971	2.2168	1.4926		2.2987	1.4727	2.5522	1.4233
H8	2.6585	3.1480	2.3133	2.6585	3.1480	2.3133	2.2987		1.0667	3.9707	3.0828
C9	2.1897	2.2241	1.4823	2.1897	2.2241	1.4823	1.4727	1.0667		3.6886	2.6325
N10	3.7700	4.5187	3.6961	3.7700	4.5187	3.6961	2.5522	3.9707	3.6886		1.1289
C11	2.9069	3.4581	2.6449	2.9069	3.4581	2.6449	1.4233	3.0828	2.6325	1.1289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.729	H1	C3	C7	116.751
H1	C3	C9	116.919	H2	C3	C7	118.276
H2	C3	C9	119.780	C3	C7	C6	98.347
C3	C7	C9	59.980	C3	C7	C11	130.193
C3	C9	C6	99.269	C3	C9	C7	60.674
C3	C9	H8	129.609	H4	C6	H5	114.729
H4	C6	C7	116.751	H4	C6	C9	116.919
H5	C6	C7	118.276	H5	C6	C9	119.780
C6	C7	C9	59.980	C6	C7	C11	130.193
C6	C9	C7	60.674	C6	C9	H8	129.609
C7	C3	C9	59.346	C7	C6	C9	59.346
C7	C9	H8	128.994	C7	C11	N10	179.599
C9	C7	C11	130.733

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

using model chemistry: HF/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	CHELPG	ESP
1	H	0.147	0.157	0.189
2	H	0.128	0.131	0.168
3	C	-0.265	-0.120	-0.383
4	H	0.147	0.157	0.189
5	H	0.128	0.131	0.168
6	C	-0.265	-0.120	-0.383
7	C	0.024	-0.167	0.048
8	H	0.180	0.149	0.139
9	C	-0.095	-0.239	-0.020
10	N	-0.142	-0.582	-0.501
11	C	0.013	0.502	0.387

	x	y	z	Total
	-4.235	0.608	0.000	4.278
CHELPG
AIM
ESP	-4.270	0.647	0.000	4.319

	x	y	z
x	9.736	-0.804	0.000
y	-0.804	6.531	0.000
z	0.000	0.000	7.357

<r²>	142.862
(<r²>)^1/2	11.952

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

using model chemistry: HF/cc-pVTZ

States and conformations

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