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	hartrees
Energy at 0K	-249.413321
Energy at 298.15K	-249.421227
Nuclear repulsion energy	211.225436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3028	51.37
2	A'	3121	3005	11.83
3	A'	3082	2967	2.46
4	A'	3076	2961	2.97
5	A'	3070	2956	32.42
6	A'	2356	2268	17.34
7	A'	1523	1466	1.14
8	A'	1496	1440	5.18
9	A'	1370	1319	1.50
10	A'	1284	1236	1.60
11	A'	1247	1200	0.18
12	A'	1132	1090	2.21
13	A'	1090	1050	0.01
14	A'	972	936	1.09
15	A'	904	871	1.91
16	A'	758	730	1.80
17	A'	591	569	1.14
18	A'	536	516	0.82
19	A'	266	256	1.57
20	A'	126	121	2.91
21	A"	3137	3020	15.02
22	A"	3078	2964	53.10
23	A"	1489	1434	4.08
24	A"	1284	1236	3.30
25	A"	1261	1214	0.55
26	A"	1247	1200	0.44
27	A"	1215	1170	0.54
28	A"	1043	1005	0.03
29	A"	963	927	0.29
30	A"	952	916	2.67
31	A"	795	765	1.18
32	A"	549	529	0.00
33	A"	182	175	4.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.608	2.118	0.000
C2	0.731	1.367	0.000
C3	-0.347	0.398	0.000
C4	-0.853	-1.701	0.000
C5	-0.347	-0.720	1.082
C6	-0.347	-0.720	-1.082
H7	-1.303	0.931	0.000
H8	-1.943	-1.778	0.000
H9	-0.433	-2.708	0.000
H10	0.670	-0.954	1.403
H11	-0.967	-0.550	1.964
H12	0.670	-0.954	-1.403
H13	-0.967	-0.550	-1.964

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1545	2.6035	4.5423	3.6116	3.6116	3.1432	5.2713	5.2396	3.5048	4.1948	3.5048	4.1948
C2	1.1545		1.4492	3.4520	2.5858	2.5858	2.0798	4.1281	4.2379	2.7127	3.2263	2.7127	3.2263
C3	2.6035	1.4492		2.1586	1.5556	1.5556	1.0943	2.6988	3.1073	2.1979	2.2665	2.1979	2.2665
C4	4.5423	3.4520	2.1586		1.5449	1.5449	2.6697	1.0934	1.0913	2.2008	2.2789	2.2008	2.2789
C5	3.6116	2.5858	1.5556	1.5449		2.1630	2.1930	2.1993	2.2647	1.0921	1.0914	2.6946	3.1121
C6	3.6116	2.5858	1.5556	1.5449	2.1630		2.1930	2.1993	2.2647	2.6946	3.1121	1.0921	1.0914
H7	3.1432	2.0798	1.0943	2.6697	2.1930	2.1930		2.7837	3.7414	3.0682	2.4819	3.0682	2.4819
H8	5.2713	4.1281	2.6988	1.0934	2.1993	2.1993	2.7837		1.7734	3.0783	2.5137	3.0783	2.5137
H9	5.2396	4.2379	3.1073	1.0913	2.2647	2.2647	3.7414	1.7734		2.5022	2.9664	2.5022	2.9664
H10	3.5048	2.7127	2.1979	2.2008	1.0921	2.6946	3.0682	3.0783	2.5022		1.7770	2.8054	3.7649
H11	4.1948	3.2263	2.2665	2.2789	1.0914	3.1121	2.4819	2.5137	2.9664	1.7770		3.7649	3.9270
H12	3.5048	2.7127	2.1979	2.2008	2.6946	1.0921	3.0682	3.0783	2.5022	2.8054	3.7649		1.7770
H13	4.1948	3.2263	2.2665	2.2789	3.1121	1.0914	2.4819	2.5137	2.9664	3.7649	3.9270	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.621	C2	C3	C5	118.719
C2	C3	C6	118.719	C2	C3	H7	108.904
C3	C5	C4	88.250	C3	C5	H10	111.014
C3	C5	H11	116.708	C3	C6	C4	88.250
C3	C6	H12	111.014	C3	C6	H13	116.708
C4	C5	H10	112.002	C4	C5	H11	118.630
C4	C6	H12	112.002	C4	C6	H13	118.630
C5	C3	C6	88.094	C5	C3	H7	110.489
C5	C4	C6	88.863	C5	C4	H8	111.807
C5	C4	H9	117.396	C6	C3	H7	110.489
C6	C4	H8	111.807	C6	C4	H9	117.396
H8	C4	H9	108.534	H10	C5	H11	108.950
H12	C6	H13	108.950

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/6-311G*

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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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	-0.274
2	C	0.166
3	C	-0.321
4	C	-0.455
5	C	-0.402
6	C	-0.402
7	H	0.261
8	H	0.230
9	H	0.232
10	H	0.245
11	H	0.237
12	H	0.245
13	H	0.237

	x	y	z	Total
	-2.931	-3.063	0.000	4.239
CHELPG
AIM
ESP

	x	y	z
x	8.170	1.839	0.000
y	1.839	9.055	0.000
z	0.000	0.000	7.314

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)