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	hartrees
Energy at 0K	-248.032132
Energy at 298.15K	-248.040127
Nuclear repulsion energy	210.265860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3046	21.07
2	A'	3184	3023	5.35
3	A'	3135	2977	1.56
4	A'	3130	2972	0.69
5	A'	3124	2967	20.04
6	A'	2367	2248	10.87
7	A'	1551	1473	1.28
8	A'	1530	1453	6.64
9	A'	1378	1309	0.07
10	A'	1304	1238	7.68
11	A'	1261	1197	0.27
12	A'	1143	1085	3.08
13	A'	1084	1029	0.18
14	A'	957	909	1.05
15	A'	905	859	2.86
16	A'	758	720	2.60
17	A'	617	586	1.92
18	A'	562	534	1.43
19	A'	277	263	1.02
20	A'	110	104	2.08
21	A"	3199	3037	7.66
22	A"	3129	2972	29.24
23	A"	1523	1446	7.91
24	A"	1309	1243	6.08
25	A"	1294	1229	0.13
26	A"	1262	1198	1.67
27	A"	1228	1166	2.24
28	A"	1061	1008	0.67
29	A"	960	912	0.65
30	A"	934	887	2.26
31	A"	800	759	1.67
32	A"	602	571	0.16
33	A"	206	196	2.84

Atom	x (Å)	y (Å)	z (Å)
N1	1.662	2.059	0.000
C2	0.744	1.344	0.000
C3	-0.370	0.432	0.000
C4	-0.844	-1.709	0.000
C5	-0.370	-0.699	1.098
C6	-0.370	-0.699	-1.098
H7	-1.320	0.974	0.000
H8	-1.931	-1.814	0.000
H9	-0.371	-2.691	0.000
H10	0.650	-0.911	1.423
H11	-1.022	-0.536	1.956
H12	0.650	-0.911	-1.423
H13	-1.022	-0.536	-1.956

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1637	2.6036	4.5255	3.5977	3.5977	3.1734	5.2835	5.1667	3.4455	4.2151	3.4455	4.2151
C2	1.1637		1.4401	3.4416	2.5733	2.5733	2.0968	4.1391	4.1862	2.6685	3.2374	2.6685	3.2374
C3	2.6036	1.4401		2.1925	1.5761	1.5761	1.0936	2.7351	3.1223	2.2066	2.2774	2.2066	2.2774
C4	4.5255	3.4416	2.1925		1.5653	1.5653	2.7247	1.0924	1.0896	2.2125	2.2871	2.2125	2.2871
C5	3.5977	2.5733	1.5761	1.5653		2.1959	2.2150	2.2105	2.2741	1.0915	1.0896	2.7282	3.1266
C6	3.5977	2.5733	1.5761	1.5653	2.1959		2.2150	2.2105	2.2741	2.7282	3.1266	1.0915	1.0896
H7	3.1734	2.0968	1.0936	2.7247	2.2150	2.2150		2.8542	3.7853	3.0755	2.4886	3.0755	2.4886
H8	5.2835	4.1391	2.7351	1.0924	2.2105	2.2105	2.8542		1.7896	3.0831	2.5066	3.0831	2.5066
H9	5.1667	4.1862	3.1223	1.0896	2.2741	2.2741	3.7853	1.7896		2.4973	2.9814	2.4973	2.9814
H10	3.4455	2.6685	2.2066	2.2125	1.0915	2.7282	3.0755	3.0831	2.4973		1.7944	2.8469	3.7887
H11	4.2151	3.2374	2.2774	2.2871	1.0896	3.1266	2.4886	2.5066	2.9814	1.7944		3.7887	3.9111
H12	3.4455	2.6685	2.2066	2.2125	2.7282	1.0915	3.0755	3.0831	2.4973	2.8469	3.7887		1.7944
H13	4.2151	3.2374	2.2774	2.2871	3.1266	1.0896	2.4886	2.5066	2.9814	3.7887	3.9111	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.572	C2	C3	C5	117.045
C2	C3	C6	117.045	C2	C3	H7	110.952
C3	C5	C4	88.523	C3	C5	H10	110.296
C3	C5	H11	116.178	C3	C6	C4	88.523
C3	C6	H12	110.296	C3	C6	H13	116.178
C4	C5	H10	111.528	C4	C5	H11	117.854
C4	C6	H12	111.528	C4	C6	H13	117.854
C5	C3	C6	88.316	C5	C3	H7	110.834
C5	C4	C6	89.089	C5	C4	H8	111.309
C5	C4	H9	116.735	C6	C3	H7	110.834
C6	C4	H8	111.309	C6	C4	H9	116.735
H8	C4	H9	110.205	H10	C5	H11	110.713
H12	C6	H13	110.713

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: mPW1PW91/3-21G*

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	-0.505
2	C	0.374
3	C	-0.350
4	C	-0.443
5	C	-0.392
6	C	-0.392
7	H	0.281
8	H	0.234
9	H	0.229
10	H	0.249
11	H	0.233
12	H	0.249
13	H	0.233

	x	y	z	Total
	-2.853	-2.795	0.000	3.994
CHELPG
AIM
ESP

	x	y	z
x	7.402	1.664	0.000
y	1.664	7.846	0.000
z	0.000	0.000	6.287

<r²>	154.887
(<r²>)^1/2	12.445

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)