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	hartrees
Energy at 0K	-249.490586
Energy at 298.15K	-249.498435
HF Energy	-249.490586
Nuclear repulsion energy	210.319679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3032	47.37
2	A'	3126	3009	14.12
3	A'	3085	2970	2.73
4	A'	3078	2963	3.67
5	A'	3072	2957	35.38
6	A'	2315	2229	21.52
7	A'	1528	1471	1.28
8	A'	1503	1447	3.73
9	A'	1355	1305	2.43
10	A'	1283	1235	0.78
11	A'	1243	1196	0.08
12	A'	1129	1087	1.83
13	A'	1072	1032	0.01
14	A'	960	924	0.81
15	A'	902	869	1.70
16	A'	750	722	1.41
17	A'	574	553	0.73
18	A'	524	504	1.21
19	A'	264	254	1.27
20	A'	129	124	3.13
21	A"	3143	3025	15.66
22	A"	3082	2966	57.15
23	A"	1496	1440	1.14
24	A"	1284	1236	2.13
25	A"	1262	1214	0.31
26	A"	1244	1197	0.34
27	A"	1210	1165	0.43
28	A"	1030	991	0.00
29	A"	948	912	0.23
30	A"	942	907	2.31
31	A"	789	759	1.08
32	A"	534	514	0.10
33	A"	177	170	4.56

Atom	x (Å)	y (Å)	z (Å)
N1	1.639	2.110	0.000
C2	0.741	1.370	0.000
C3	-0.353	0.400	0.000
C4	-0.871	-1.702	0.000
C5	-0.353	-0.719	1.085
C6	-0.353	-0.719	-1.085
H7	-1.301	0.946	0.000
H8	-1.963	-1.771	0.000
H9	-0.453	-2.711	0.000
H10	0.664	-0.960	1.403
H11	-0.974	-0.545	1.967
H12	0.664	-0.960	-1.403
H13	-0.974	-0.545	-1.967

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1643	2.6259	4.5639	3.6266	3.6266	3.1624	5.2953	5.2560	3.5137	4.2124	3.5137	4.2124
C2	1.1643		1.4621	3.4686	2.5957	2.5957	2.0853	4.1444	4.2523	2.7210	3.2362	2.7210	3.2362
C3	2.6259	1.4621		2.1641	1.5584	1.5584	1.0944	2.7026	3.1126	2.2029	2.2683	2.2029	2.2683
C4	4.5639	3.4686	2.1641		1.5521	1.5521	2.6827	1.0942	1.0926	2.2080	2.2841	2.2080	2.2841
C5	3.6266	2.5957	1.5584	1.5521		2.1692	2.2022	2.2077	2.2703	1.0929	1.0927	2.6986	3.1187
C6	3.6266	2.5957	1.5584	1.5521	2.1692		2.2022	2.2077	2.2703	2.6986	3.1187	1.0929	1.0927
H7	3.1624	2.0853	1.0944	2.6827	2.2022	2.2022		2.7970	3.7546	3.0767	2.4896	3.0767	2.4896
H8	5.2953	4.1444	2.7026	1.0942	2.2077	2.2077	2.7970		1.7781	3.0868	2.5200	3.0868	2.5200
H9	5.2560	4.2523	3.1126	1.0926	2.2703	2.2703	3.7546	1.7781		2.5070	2.9721	2.5070	2.9721
H10	3.5137	2.7210	2.2029	2.2080	1.0929	2.6986	3.0767	3.0868	2.5070		1.7814	2.8065	3.7699
H11	4.2124	3.2362	2.2683	2.2841	1.0927	3.1187	2.4896	2.5200	2.9721	1.7814		3.7699	3.9334
H12	3.5137	2.7210	2.2029	2.2080	2.6986	1.0929	3.0767	3.0868	2.5070	2.8065	3.7699		1.7814
H13	4.2124	3.2362	2.2683	2.2841	3.1187	1.0927	2.4896	2.5200	2.9721	3.7699	3.9334	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	177.894	C2	C3	C5	118.460
C2	C3	C6	118.460	C2	C3	H7	108.453
C3	C5	C4	88.171	C3	C5	H10	111.165
C3	C5	H11	116.553	C3	C6	C4	88.171
C3	C6	H12	111.165	C3	C6	H13	116.553
C4	C5	H10	112.012	C4	C5	H11	118.414
C4	C6	H12	112.012	C4	C6	H13	118.414
C5	C3	C6	88.209	C5	C3	H7	111.020
C5	C4	C6	88.659	C5	C4	H8	111.909
C5	C4	H9	117.222	C6	C3	H7	111.020
C6	C4	H8	111.909	C6	C4	H9	117.222
H8	C4	H9	108.806	H10	C5	H11	109.187
H12	C6	H13	109.187

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: TPSSh/6-31+G**

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	-0.445
2	C	-0.211
3	C	0.552
4	C	-0.091
5	C	-0.500
6	C	-0.500
7	H	0.189
8	H	0.161
9	H	0.161
10	H	0.176
11	H	0.166
12	H	0.176
13	H	0.166

	x	y	z	Total
	-3.062	-3.226	0.000	4.448
CHELPG
AIM
ESP

	x	y	z
x	8.811	2.112	0.000
y	2.112	9.884	0.000
z	0.000	0.000	7.872

<r²>	169.144
(<r²>)^1/2	13.006

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)