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	hartrees
Energy at 0K	-249.390341
Energy at 298.15K	-249.398267
HF Energy	-249.390341
Nuclear repulsion energy	210.966318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3030	40.19
2	A'	3162	3012	10.21
3	A'	3121	2973	3.49
4	A'	3110	2963	1.81
5	A'	3103	2956	32.32
6	A'	2386	2273	21.27
7	A'	1524	1452	0.79
8	A'	1494	1423	5.21
9	A'	1378	1313	2.86
10	A'	1296	1235	1.33
11	A'	1249	1190	0.16
12	A'	1136	1082	2.34
13	A'	1092	1040	0.09
14	A'	975	929	1.10
15	A'	908	865	2.04
16	A'	765	729	1.75
17	A'	590	562	0.92
18	A'	534	509	0.87
19	A'	260	247	1.77
20	A'	131	125	3.27
21	A"	3173	3023	15.85
22	A"	3108	2961	46.63
23	A"	1486	1416	3.61
24	A"	1287	1226	3.55
25	A"	1272	1212	0.42
26	A"	1253	1194	0.29
27	A"	1215	1158	0.34
28	A"	1055	1005	0.00
29	A"	969	923	0.23
30	A"	956	911	3.02
31	A"	793	756	1.20
32	A"	545	519	0.00
33	A"	180	171	5.01

Atom	x (Å)	y (Å)	z (Å)
N1	1.622	2.114	0.000
C2	0.738	1.366	0.000
C3	-0.352	0.397	0.000
C4	-0.858	-1.700	0.000
C5	-0.352	-0.719	1.082
C6	-0.352	-0.719	-1.082
H7	-1.305	0.934	0.000
H8	-1.949	-1.769	0.000
H9	-0.441	-2.709	0.000
H10	0.668	-0.955	1.395
H11	-0.968	-0.548	1.967
H12	0.668	-0.955	-1.395
H13	-0.968	-0.548	-1.967

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1581	2.6156	4.5494	3.6182	3.6182	3.1551	5.2758	5.2454	3.5029	4.2032	3.5029	4.2032
C2	1.1581		1.4577	3.4563	2.5893	2.5893	2.0875	4.1292	4.2417	2.7080	3.2319	2.7080	3.2319
C3	2.6156	1.4577		2.1578	1.5549	1.5549	1.0936	2.6921	3.1077	2.1940	2.2682	2.1940	2.2682
C4	4.5494	3.4563	2.1578		1.5461	1.5461	2.6719	1.0935	1.0918	2.1978	2.2823	2.1978	2.2823
C5	3.6182	2.5893	1.5549	1.5461		2.1647	2.1936	2.1971	2.2671	1.0925	1.0919	2.6891	3.1160
C6	3.6182	2.5893	1.5549	1.5461	2.1647		2.1936	2.1971	2.2671	2.6891	3.1160	1.0925	1.0919
H7	3.1551	2.0875	1.0936	2.6719	2.1936	2.1936		2.7795	3.7442	3.0667	2.4863	3.0667	2.4863
H8	5.2758	4.1292	2.6921	1.0935	2.1971	2.1971	2.7795		1.7774	3.0758	2.5147	3.0758	2.5147
H9	5.2454	4.2417	3.1077	1.0918	2.2671	2.2671	3.7442	1.7774		2.5004	2.9693	2.5004	2.9693
H10	3.5029	2.7080	2.1940	2.1978	1.0925	2.6891	3.0667	3.0758	2.5004		1.7808	2.7891	3.7610
H11	4.2032	3.2319	2.2682	2.2823	1.0919	3.1160	2.4863	2.5147	2.9693	1.7808		3.7610	3.9346
H12	3.5029	2.7080	2.1940	2.1978	2.6891	1.0925	3.0667	3.0758	2.5004	2.7891	3.7610		1.7808
H13	4.2032	3.2319	2.2682	2.2823	3.1160	1.0919	2.4863	2.5147	2.9693	3.7610	3.9346	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.630	C2	C3	C5	118.483
C2	C3	C6	118.483	C2	C3	H7	108.979
C3	C5	C4	88.185	C3	C5	H10	110.721
C3	C5	H11	116.877	C3	C6	C4	88.185
C3	C6	H12	110.721	C3	C6	H13	116.877
C4	C5	H10	111.643	C4	C5	H11	118.787
C4	C6	H12	111.643	C4	C6	H13	118.787
C5	C3	C6	88.229	C5	C3	H7	110.635
C5	C4	C6	88.860	C5	C4	H8	111.532
C5	C4	H9	117.465	C6	C3	H7	110.635
C6	C4	H8	111.532	C6	C4	H9	117.465
H8	C4	H9	108.843	H10	C5	H11	109.225
H12	C6	H13	109.225

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.470
2	C	-0.100
3	C	0.397
4	C	-0.124
5	C	-0.459
6	C	-0.459
7	H	0.192
8	H	0.162
9	H	0.164
10	H	0.179
11	H	0.169
12	H	0.179
13	H	0.169

	x	y	z	Total
	-3.123	-3.199	0.000	4.471
CHELPG
AIM
ESP

	x	y	z
x	8.658	1.940	0.000
y	1.940	9.516	0.000
z	0.000	0.000	7.695

<r²>	167.907
(<r²>)^1/2	12.958

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)