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	hartrees
Energy at 0K	-249.140441
Energy at 298.15K	-249.148162
Nuclear repulsion energy	209.412365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3059	32.25
2	A'	3055	3037	8.39
3	A'	3009	2991	1.87
4	A'	2999	2982	20.52
5	A'	2997	2980	9.68
6	A'	2263	2250	13.46
7	A'	1433	1425	0.91
8	A'	1406	1397	3.51
9	A'	1295	1288	1.11
10	A'	1223	1216	0.60
11	A'	1188	1181	0.08
12	A'	1079	1072	1.61
13	A'	1062	1055	0.02
14	A'	949	944	0.51
15	A'	872	867	0.85
16	A'	731	727	1.73
17	A'	570	567	1.31
18	A'	516	513	0.68
19	A'	252	251	1.00
20	A'	118	117	2.25
21	A"	3069	3052	11.70
22	A"	3005	2988	41.67
23	A"	1397	1389	2.27
24	A"	1226	1218	0.95
25	A"	1200	1193	0.29
26	A"	1186	1179	0.12
27	A"	1158	1151	0.25
28	A"	1002	996	0.01
29	A"	934	928	0.10
30	A"	921	916	1.88
31	A"	760	755	0.74
32	A"	524	521	0.13
33	A"	173	172	3.43

Atom	x (Å)	y (Å)	z (Å)
N1	1.632	2.131	0.000
C2	0.733	1.374	0.000
C3	-0.352	0.401	0.000
C4	-0.860	-1.711	0.000
C5	-0.352	-0.725	1.087
C6	-0.352	-0.725	-1.087
H7	-1.320	0.943	0.000
H8	-1.966	-1.785	0.000
H9	-0.438	-2.733	0.000
H10	0.682	-0.958	1.408
H11	-0.978	-0.554	1.984
H12	0.682	-0.958	-1.408
H13	-0.978	-0.554	-1.984

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1757	2.6326	4.5789	3.6439	3.6439	3.1822	5.3174	5.2864	3.5248	4.2372	3.5248	4.2372
C2	1.1757		1.4572	3.4710	2.6009	2.6009	2.0976	4.1539	4.2704	2.7237	3.2520	2.7237	3.2520
C3	2.6326	1.4572		2.1715	1.5654	1.5654	1.1097	2.7164	3.1353	2.2128	2.2887	2.2128	2.2887
C4	4.5789	3.4710	2.1715		1.5527	1.5527	2.6934	1.1086	1.1064	2.2193	2.2997	2.2193	2.2997
C5	3.6439	2.6009	1.5654	1.5527		2.1749	2.2144	2.2154	2.2853	1.1073	1.1066	2.7109	3.1392
C6	3.6439	2.6009	1.5654	1.5527	2.1749		2.2144	2.2154	2.2853	2.7109	3.1392	1.1073	1.1066
H7	3.1822	2.0976	1.1097	2.6934	2.2144	2.2144		2.8030	3.7810	3.0990	2.5088	3.0990	2.5088
H8	5.3174	4.1539	2.7164	1.1086	2.2154	2.2154	2.8030		1.7986	3.1106	2.5353	3.1106	2.5353
H9	5.2864	4.2704	3.1353	1.1064	2.2853	2.2853	3.7810	1.7986		2.5275	2.9965	2.5275	2.9965
H10	3.5248	2.7237	2.2128	2.2193	1.1073	2.7109	3.0990	3.1106	2.5275		1.8028	2.8153	3.7975
H11	4.2372	3.2520	2.2887	2.2997	1.1066	3.1392	2.5088	2.5353	2.9965	1.8028		3.7975	3.9680
H12	3.5248	2.7237	2.2128	2.2193	2.7109	1.1073	3.0990	3.1106	2.5275	2.8153	3.7975		1.8028
H13	4.2372	3.2520	2.2887	2.2997	3.1392	1.1066	2.5088	2.5353	2.9965	3.7975	3.9680	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.237	C2	C3	C5	118.698
C2	C3	C6	118.698	C2	C3	H7	108.857
C3	C5	C4	88.277	C3	C5	H10	110.599
C3	C5	H11	116.824	C3	C6	C4	88.277
C3	C6	H12	110.599	C3	C6	H13	116.824
C4	C5	H10	111.997	C4	C5	H11	118.758
C4	C6	H12	111.997	C4	C6	H13	118.758
C5	C3	C6	88.005	C5	C3	H7	110.585
C5	C4	C6	88.911	C5	C4	H8	111.618
C5	C4	H9	117.516	C6	C3	H7	110.585
C6	C4	H8	111.618	C6	C4	H9	117.516
H8	C4	H9	108.592	H10	C5	H11	109.043
H12	C6	H13	109.043

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/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	-0.118
2	C	-0.031
3	C	-0.111
4	C	-0.053
5	C	0.026
6	C	0.026
7	H	0.047
8	H	0.034
9	H	0.028
10	H	0.042
11	H	0.035
12	H	0.042
13	H	0.035

	x	y	z	Total
	-2.744	-2.856	0.000	3.961
CHELPG
AIM
ESP

	x	y	z
x	8.408	1.860	0.000
y	1.860	9.270	0.000
z	0.000	0.000	7.431

<r²>	158.783
(<r²>)^1/2	12.601

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)