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	hartrees
Energy at 0K	-246.453024
Energy at 298.15K	-246.461273
Nuclear repulsion energy	211.143694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3007	33.96
2	A'	3305	2983	6.18
3	A'	3274	2955	1.82
4	A'	3266	2948	2.97
5	A'	3253	2936	25.13
6	A'	2583	2331	14.53
7	A'	1660	1498	0.87
8	A'	1636	1476	5.09
9	A'	1488	1343	0.81
10	A'	1414	1276	3.92
11	A'	1356	1224	0.35
12	A'	1231	1111	3.63
13	A'	1119	1010	0.78
14	A'	984	888	0.48
15	A'	952	859	3.96
16	A'	800	722	3.00
17	A'	667	602	1.03
18	A'	594	536	2.35
19	A'	295	266	1.93
20	A'	111	101	2.39
21	A"	3321	2997	8.00
22	A"	3260	2943	41.18
23	A"	1633	1474	5.08
24	A"	1419	1281	3.98
25	A"	1401	1264	0.50
26	A"	1366	1233	2.08
27	A"	1326	1197	0.73
28	A"	1142	1031	0.43
29	A"	1007	909	0.63
30	A"	958	865	2.51
31	A"	856	772	1.16
32	A"	639	577	0.02
33	A"	223	201	3.92

Atom	x (Å)	y (Å)	z (Å)
N1	1.651	2.042	0.000
C2	0.749	1.344	0.000
C3	-0.375	0.435	0.000
C4	-0.825	-1.713	0.000
C5	-0.375	-0.691	1.099
C6	-0.375	-0.691	-1.099
H7	-1.305	0.985	0.000
H8	-1.897	-1.855	0.000
H9	-0.327	-2.670	0.000
H10	0.627	-0.893	1.446
H11	-1.038	-0.536	1.935
H12	0.627	-0.893	-1.446
H13	-1.038	-0.536	-1.935

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1402	2.5858	4.4980	3.5752	3.5752	3.1389	5.2698	5.1100	3.4284	4.1980	3.4284	4.1980
C2	1.1402		1.4458	3.4388	2.5718	2.5718	2.0852	4.1515	4.1556	2.6669	3.2365	2.6669	3.2365
C3	2.5858	1.4458		2.1946	1.5734	1.5734	1.0808	2.7493	3.1049	2.2046	2.2643	2.2046	2.2643
C4	4.4980	3.4388	2.1946		1.5664	1.5664	2.7407	1.0808	1.0787	2.2080	2.2745	2.2080	2.2745
C5	3.5752	2.5718	1.5734	1.5664		2.1973	2.2099	2.2084	2.2634	1.0799	1.0786	2.7428	3.1091
C6	3.5752	2.5718	1.5734	1.5664	2.1973		2.2099	2.2084	2.2634	2.7428	3.1091	1.0799	1.0786
H7	3.1389	2.0852	1.0808	2.7407	2.2099	2.2099		2.9012	3.7836	3.0586	2.4759	3.0586	2.4759
H8	5.2698	4.1515	2.7493	1.0808	2.2084	2.2084	2.9012		1.7687	3.0641	2.4938	3.0641	2.4938
H9	5.1100	4.1556	3.1049	1.0787	2.2634	2.2634	3.7836	1.7687		2.4818	2.9666	2.4818	2.9666
H10	3.4284	2.6669	2.2046	2.2080	1.0799	2.7428	3.0586	3.0641	2.4818		1.7721	2.8929	3.7862
H11	4.1980	3.2365	2.2643	2.2745	1.0786	3.1091	2.4759	2.4938	2.9666	1.7721		3.7862	3.8696
H12	3.4284	2.6669	2.2046	2.2080	2.7428	1.0799	3.0586	3.0641	2.4818	2.8929	3.7862		1.7721
H13	4.1980	3.2365	2.2643	2.2745	3.1091	1.0786	2.4759	2.4938	2.9666	3.7862	3.8696	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.759	C2	C3	C5	116.759
C2	C3	C6	116.759	C2	C3	H7	110.401
C3	C5	C4	88.687	C3	C5	H10	111.011
C3	C5	H11	116.003	C3	C6	C4	88.687
C3	C6	H12	111.011	C3	C6	H13	116.003
C4	C5	H10	111.777	C4	C5	H11	117.426
C4	C6	H12	111.777	C4	C6	H13	117.426
C5	C3	C6	88.580	C5	C3	H7	111.385
C5	C4	C6	89.076	C5	C4	H8	111.755
C5	C4	H9	116.460	C6	C3	H7	111.385
C6	C4	H8	111.755	C6	C4	H9	116.460
H8	C4	H9	109.977	H10	C5	H11	110.370
H12	C6	H13	110.370

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: HF/3-21G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.517
2	C	0.357
3	C	-0.337
4	C	-0.433
5	C	-0.375
6	C	-0.375
7	H	0.283
8	H	0.228
9	H	0.225
10	H	0.244
11	H	0.228
12	H	0.244
13	H	0.228

	x	y	z	Total
	-3.031	-2.927	0.000	4.213
CHELPG
AIM
ESP

	x	y	z
x	7.166	1.525	0.000
y	1.525	7.588	0.000
z	0.000	0.000	6.208

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)