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	hartrees
Energy at 0K	-246.655221
Energy at 298.15K	-246.660680
Nuclear repulsion energy	200.051531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3092	0.87
2	A'	3346	3027	25.47
3	A'	3248	2937	51.65
4	A'	2585	2338	85.10
5	A'	1677	1516	3.67
6	A'	1523	1377	5.14
7	A'	1309	1184	1.57
8	A'	1253	1133	7.99
9	A'	1198	1084	6.36
10	A'	1049	949	0.23
11	A'	968	875	56.39
12	A'	897	811	10.50
13	A'	648	586	37.62
14	A'	590	534	1.20
15	A'	465	421	0.97
16	A'	211	191	3.22
17	A"	3347	3027	6.79
18	A"	3250	2939	37.41
19	A"	1629	1473	0.01
20	A"	1416	1280	0.03
21	A"	1253	1133	0.03
22	A"	1195	1081	0.09
23	A"	1121	1014	0.67
24	A"	1016	919	0.00
25	A"	929	840	0.19
26	A"	609	551	0.12
27	A"	210	190	7.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.692	-0.033	2.067
H2	-1.500	1.360	1.230
C3	-0.966	0.426	1.132
H4	-0.692	-0.033	-2.067
H5	-1.500	1.360	-1.230
C6	-0.966	0.426	-1.132
C7	0.000	0.276	0.000
H8	-1.405	-1.545	0.000
C9	-1.272	-0.485	0.000
N10	2.419	-0.550	0.000
C11	1.347	-0.188	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8140	1.0767	4.1344	3.6695	3.2439	2.2018	2.6589	2.1940	3.7709	2.9081
H2	1.8140		1.0798	3.6695	2.4609	2.5960	2.2219	3.1561	2.2288	4.5293	3.4660
C3	1.0767	1.0798		3.2439	2.5960	2.2648	1.4961	2.3154	1.4849	3.7005	2.6478
H4	4.1344	3.6695	3.2439		1.8140	1.0767	2.2018	2.6589	2.1940	3.7709	2.9081
H5	3.6695	2.4609	2.5960	1.8140		1.0798	2.2219	3.1561	2.2288	4.5293	3.4660
C6	3.2439	2.5960	2.2648	1.0767	1.0798		1.4961	2.3154	1.4849	3.7005	2.6478
C7	2.2018	2.2219	1.4961	2.2018	2.2219	1.4961		2.3007	1.4821	2.5560	1.4249
H8	2.6589	3.1561	2.3154	2.6589	3.1561	2.3154	2.3007		1.0689	3.9518	3.0691
C9	2.1940	2.2288	1.4849	2.1940	2.2288	1.4849	1.4821	1.0689		3.6913	2.6357
N10	3.7709	4.5293	3.7005	3.7709	4.5293	3.7005	2.5560	3.9518	3.6913		1.1312
C11	2.9081	3.4660	2.6478	2.9081	3.4660	2.6478	1.4249	3.0691	2.6357	1.1312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	114.530	H1	C3	C7	116.755
H1	C3	C9	116.951	H2	C3	C7	118.315
H2	C3	C9	119.863	C3	C7	C6	98.381
C3	C7	C9	59.812	C3	C7	C11	130.032
C3	C9	C6	99.388	C3	C9	C7	60.564
C3	C9	H8	129.360	H4	C6	H5	114.530
H4	C6	C7	116.755	H4	C6	C9	116.951
H5	C6	C7	118.315	H5	C6	C9	119.863
C6	C7	C9	59.812	C6	C7	C11	130.032
C6	C9	C7	60.564	C6	C9	H8	129.360
C7	C3	C9	59.624	C7	C6	C9	59.624
C7	C9	H8	128.076	C7	C11	N10	179.650
C9	C7	C11	130.098

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

using model chemistry: HF/6-311G*

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	0.251	0.178	0.201
2	H	0.227	0.145	0.181
3	C	-0.366	-0.366	-0.406
4	H	0.251	0.178	0.201
5	H	0.227	0.145	0.181
6	C	-0.366	-0.366	-0.406
7	C	-0.022	0.060	0.023
8	H	0.247	0.101	0.152
9	C	-0.217	0.039	-0.031
10	N	-0.332	-0.521	-0.504
11	C	0.102	0.408	0.408

	x	y	z	Total
	-4.185	0.528	0.000	4.218
CHELPG
AIM
ESP	-4.224	0.575	0.000	4.263

	x	y	z
x	9.331	-0.850	0.000
y	-0.850	6.076	0.000
z	0.000	0.000	6.957

<r²>	143.221
(<r²>)^1/2	11.967

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

using model chemistry: HF/6-311G*

States and conformations

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