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	hartrees
Energy at 0K	-247.923751
Energy at 298.15K	-247.928854
HF Energy	-247.655545
Nuclear repulsion energy	198.159263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3132	0.03
2	A'	3234	3070	12.61
3	A'	3131	2972	37.60
4	A'	2286	2170	44.03
5	A'	1576	1496	3.42
6	A'	1429	1357	4.82
7	A'	1221	1159	0.75
8	A'	1168	1109	10.13
9	A'	1124	1067	4.47
10	A'	969	920	2.07
11	A'	916	870	47.12
12	A'	790	750	8.30
13	A'	623	591	22.78
14	A'	518	492	0.58
15	A'	429	407	0.89
16	A'	193	183	2.97
17	A"	3237	3072	2.40
18	A"	3135	2975	21.76
19	A"	1533	1455	0.00
20	A"	1329	1261	0.00
21	A"	1174	1114	0.08
22	A"	1116	1059	0.11
23	A"	1053	1000	0.41
24	A"	963	914	0.01
25	A"	874	829	0.03
26	A"	547	519	0.30
27	A"	189	180	5.80

Atom	x (Å)	y (Å)	z (Å)
H1	-0.451	0.430	2.015
H2	0.687	1.830	1.502
C3	0.169	0.908	1.259
H4	-0.451	0.430	-2.015
H5	0.687	1.830	-1.502
C6	0.169	0.908	-1.259
C7	0.579	0.149	0.000
H8	-1.547	0.388	0.000
C9	-0.703	1.063	0.000
N10	-0.175	-2.285	0.000
C11	0.169	-1.179	0.000

	H1	H2	C3	H4	H5	C6	C7	H8	C9	N10	C11
H1		1.8760	1.0880	4.0298	3.9531	3.3664	2.2801	2.2943	2.1272	3.3921	2.6520
H2	1.8760		1.0857	3.9531	3.0045	2.9573	2.2576	3.0544	2.1860	4.4650	3.4034
C3	1.0880	1.0857		3.3664	2.9573	2.5184	1.5264	2.1911	1.5396	3.4494	2.4376
H4	4.0298	3.9531	3.3664		1.8760	1.0880	2.2801	2.2943	2.1272	3.3921	2.6520
H5	3.9531	3.0045	2.9573	1.8760		1.0857	2.2576	3.0544	2.1860	4.4650	3.4034
C6	3.3664	2.9573	2.5184	1.0880	1.0857		1.5264	2.1911	1.5396	3.4494	2.4376
C7	2.2801	2.2576	1.5264	2.2801	2.2576	1.5264		2.1395	1.5747	2.5477	1.3898
H8	2.2943	3.0544	2.1911	2.2943	3.0544	2.1911	2.1395		1.0808	3.0050	2.3244
C9	2.1272	2.1860	1.5396	2.1272	2.1860	1.5396	1.5747	1.0808		3.3897	2.4062
N10	3.3921	4.4650	3.4494	3.3921	4.4650	3.4494	2.5477	3.0050	3.3897		1.1579
C11	2.6520	3.4034	2.4376	2.6520	3.4034	2.4376	1.3898	2.3244	2.4062	1.1579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	119.325	H1	C3	C7	120.492
H1	C3	C9	106.844	H2	C3	C7	118.630
H2	C3	C9	111.575	C3	C7	C6	111.170
C3	C7	C9	59.509	C3	C7	C11	113.333
C3	C9	C6	109.746	C3	C9	C7	58.683
C3	C9	H8	112.294	H4	C6	H5	119.325
H4	C6	C7	120.492	H4	C6	C9	106.844
H5	C6	C7	118.630	H5	C6	C9	111.575
C6	C7	C9	59.509	C6	C7	C11	113.333
C6	C9	C7	58.683	C6	C9	H8	112.294
C7	C3	C9	61.807	C7	C6	C9	61.807
C7	C9	H8	105.846	C7	C11	N10	179.881
C9	C7	C11	108.356

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

using model chemistry: B2PLYP/6-31G*

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	0.191
2	H	0.176
3	C	-0.333
4	H	0.191
5	H	0.176
6	C	-0.333
7	C	0.015
8	H	0.206
9	C	-0.120
10	N	-0.489
11	C	0.319

	x	y	z
x	5.732	0.545	0.000
y	0.545	9.851	0.000
z	0.000	0.000	6.788

<r²>	144.781
(<r²>)^1/2	12.032

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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