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	hartrees
Energy at 0K	-247.891313
Energy at 298.15K	-247.899565
Nuclear repulsion energy	212.047119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2972	74.56
2	A'	3245	2948	15.07
3	A'	3226	2931	3.93
4	A'	3211	2917	1.81
5	A'	3196	2904	37.53
6	A'	2586	2350	22.23
7	A'	1641	1491	0.73
8	A'	1607	1460	3.47
9	A'	1489	1352	4.47
10	A'	1403	1274	0.51
11	A'	1342	1219	0.23
12	A'	1228	1116	1.68
13	A'	1139	1034	0.89
14	A'	1017	924	0.68
15	A'	970	882	3.51
16	A'	803	729	2.60
17	A'	639	580	0.72
18	A'	573	520	1.51
19	A'	294	267	2.77
20	A'	140	127	3.53
21	A"	3260	2961	18.84
22	A"	3206	2913	60.51
23	A"	1605	1458	1.93
24	A"	1402	1274	1.91
25	A"	1374	1249	0.28
26	A"	1362	1238	0.39
27	A"	1313	1193	0.07
28	A"	1129	1026	0.00
29	A"	1022	929	0.58
30	A"	997	905	2.12
31	A"	851	773	0.63
32	A"	596	541	0.14
33	A"	201	182	6.00

Atom	x (Å)	y (Å)	z (Å)
N1	1.604	2.102	0.000
C2	0.747	1.366	0.000
C3	-0.349	0.396	0.000
C4	-0.857	-1.696	0.000
C5	-0.349	-0.715	1.080
C6	-0.349	-0.715	-1.080
H7	-1.285	0.941	0.000
H8	-1.939	-1.771	0.000
H9	-0.439	-2.695	0.000
H10	0.658	-0.952	1.400
H11	-0.967	-0.547	1.953
H12	0.658	-0.952	-1.400
H13	-0.967	-0.547	-1.953

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1303	2.5942	4.5262	3.5949	3.5949	3.1146	5.2494	5.2140	3.4904	4.1768	3.4904	4.1768
C2	1.1303		1.4640	3.4567	2.5886	2.5886	2.0764	4.1296	4.2302	2.7092	3.2267	2.7092	3.2267
C3	2.5942	1.4640		2.1526	1.5497	1.5497	1.0830	2.6872	3.0917	2.1889	2.2549	2.1889	2.2549
C4	4.5262	3.4567	2.1526		1.5448	1.5448	2.6714	1.0846	1.0824	2.1928	2.2688	2.1928	2.2688
C5	3.5949	2.5886	1.5497	1.5448		2.1606	2.1875	2.1926	2.2567	1.0833	1.0825	2.6873	3.1001
C6	3.5949	2.5886	1.5497	1.5448	2.1606		2.1875	2.1926	2.2567	2.6873	3.1001	1.0833	1.0825
H7	3.1146	2.0764	1.0830	2.6714	2.1875	2.1875		2.7891	3.7325	3.0527	2.4755	3.0527	2.4755
H8	5.2494	4.1296	2.6872	1.0846	2.1926	2.1926	2.7891		1.7616	3.0618	2.5013	3.0618	2.5013
H9	5.2140	4.2302	3.0917	1.0824	2.2567	2.2567	3.7325	1.7616		2.4899	2.9507	2.4899	2.9507
H10	3.4904	2.7092	2.1889	2.1928	1.0833	2.6873	3.0527	3.0618	2.4899		1.7643	2.7994	3.7479
H11	4.1768	3.2267	2.2549	2.2688	1.0825	3.1001	2.4755	2.5013	2.9507	1.7643		3.7479	3.9060
H12	3.4904	2.7092	2.1889	2.1928	2.6873	1.0833	3.0527	3.0618	2.4899	2.7994	3.7479		1.7643
H13	4.1768	3.2267	2.2549	2.2688	3.1001	1.0825	2.4755	2.5013	2.9507	3.7479	3.9060	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.149	C2	C3	C5	118.368
C2	C3	C6	118.368	C2	C3	H7	108.293
C3	C5	C4	88.153	C3	C5	H10	111.234
C3	C5	H11	116.772	C3	C6	C4	88.153
C3	C6	H12	111.234	C3	C6	H13	116.772
C4	C5	H10	111.900	C4	C5	H11	118.369
C4	C6	H12	111.900	C4	C6	H13	118.369
C5	C3	C6	88.388	C5	C3	H7	111.142
C5	C4	C6	88.738	C5	C4	H8	111.803
C5	C4	H9	117.313	C6	C3	H7	111.142
C6	C4	H8	111.803	C6	C4	H9	117.313
H8	C4	H9	108.765	H10	C5	H11	109.099
H12	C6	H13	109.099

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: HF/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	-0.338
2	C	0.151
3	C	-0.205
4	C	-0.226
5	C	-0.120
6	C	-0.120
7	H	0.152
8	H	0.110
9	H	0.113
10	H	0.124
11	H	0.118
12	H	0.124
13	H	0.118

	x	y	z	Total
	-3.089	-3.191	0.000	4.441
CHELPG
AIM
ESP

	x	y	z
x	7.778	1.612	0.000
y	1.612	8.536	0.000
z	0.000	0.000	7.050

<r²>	155.934
(<r²>)^1/2	12.487

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)