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	hartrees
Energy at 0K	-249.379400
Energy at 298.15K	-249.387287
Nuclear repulsion energy	211.069838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3035	33.17
2	A'	3134	3013	8.53
3	A'	3089	2970	2.03
4	A'	3082	2963	3.36
5	A'	3078	2959	25.91
6	A'	2359	2268	16.47
7	A'	1504	1446	0.90
8	A'	1480	1423	3.55
9	A'	1351	1299	2.06
10	A'	1278	1229	0.66
11	A'	1237	1189	0.21
12	A'	1122	1079	2.02
13	A'	1087	1045	0.02
14	A'	972	934	0.62
15	A'	902	867	1.55
16	A'	753	724	1.40
17	A'	586	564	1.42
18	A'	534	513	0.48
19	A'	265	255	2.07
20	A'	125	120	2.89
21	A"	3148	3027	11.39
22	A"	3085	2966	42.25
23	A"	1472	1415	1.83
24	A"	1276	1227	1.59
25	A"	1254	1205	0.19
26	A"	1239	1191	0.19
27	A"	1208	1162	0.30
28	A"	1037	997	0.05
29	A"	959	922	0.01
30	A"	949	913	1.99
31	A"	785	755	1.26
32	A"	549	528	0.05
33	A"	181	174	4.89

Atom	x (Å)	y (Å)	z (Å)
N1	1.608	2.123	0.000
C2	0.732	1.366	0.000
C3	-0.347	0.397	0.000
C4	-0.856	-1.702	0.000
C5	-0.347	-0.722	1.082
C6	-0.347	-0.722	-1.082
H7	-1.303	0.930	0.000
H8	-1.948	-1.772	0.000
H9	-0.442	-2.711	0.000
H10	0.673	-0.957	1.397
H11	-0.963	-0.552	1.967
H12	0.673	-0.957	-1.397
H13	-0.963	-0.552	-1.967

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.1571	2.6073	4.5493	3.6168	3.6168	3.1452	5.2734	5.2506	3.5082	4.1984	3.5082	4.1984
C2	1.1571		1.4503	3.4547	2.5873	2.5873	2.0809	4.1267	4.2433	2.7113	3.2278	2.7113	3.2278
C3	2.6073	1.4503		2.1595	1.5562	1.5562	1.0945	2.6957	3.1097	2.1961	2.2688	2.1961	2.2688
C4	4.5493	3.4547	2.1595		1.5460	1.5460	2.6693	1.0938	1.0914	2.2009	2.2809	2.2009	2.2809
C5	3.6168	2.5873	1.5562	1.5460		2.1637	2.1937	2.1992	2.2667	1.0927	1.0915	2.6905	3.1149
C6	3.6168	2.5873	1.5562	1.5460	2.1637		2.1937	2.1992	2.2667	2.6905	3.1149	1.0927	1.0915
H7	3.1452	2.0809	1.0945	2.6693	2.1937	2.1937		2.7778	3.7417	3.0681	2.4858	3.0681	2.4858
H8	5.2734	4.1267	2.6957	1.0938	2.1992	2.1992	2.7778		1.7749	3.0795	2.5155	3.0795	2.5155
H9	5.2506	4.2433	3.1097	1.0914	2.2667	2.2667	3.7417	1.7749		2.5045	2.9672	2.5045	2.9672
H10	3.5082	2.7113	2.1961	2.2009	1.0927	2.6905	3.0681	3.0795	2.5045		1.7786	2.7937	3.7620
H11	4.1984	3.2278	2.2688	2.2809	1.0915	3.1149	2.4858	2.5155	2.9672	1.7786		3.7620	3.9336
H12	3.5082	2.7113	2.1961	2.2009	2.6905	1.0927	3.0681	3.0795	2.5045	2.7937	3.7620		1.7786
H13	4.1984	3.2278	2.2688	2.2809	3.1149	1.0915	2.4858	2.5155	2.9672	3.7620	3.9336	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.872	C2	C3	C5	118.718
C2	C3	C6	118.718	C2	C3	H7	108.907
C3	C5	C4	88.233	C3	C5	H10	110.791
C3	C5	H11	116.842	C3	C6	C4	88.233
C3	C6	H12	110.791	C3	C6	H13	116.842
C4	C5	H10	111.901	C4	C5	H11	118.701
C4	C6	H12	111.901	C4	C6	H13	118.701
C5	C3	C6	88.080	C5	C3	H7	110.495
C5	C4	C6	88.817	C5	C4	H8	111.688
C5	C4	H9	117.468	C6	C3	H7	110.495
C6	C4	H8	111.688	C6	C4	H9	117.468
H8	C4	H9	108.632	H10	C5	H11	109.040
H12	C6	H13	109.040

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.354
2	C	0.299
3	C	-0.177
4	C	-0.269
5	C	-0.265
6	C	-0.265
7	H	0.156
8	H	0.139
9	H	0.139
10	H	0.155
11	H	0.142
12	H	0.155
13	H	0.142

	x	y	z	Total
	-2.906	-3.045	0.000	4.209
CHELPG
AIM
ESP

	x	y	z
x	8.055	1.763	0.000
y	1.763	8.929	0.000
z	0.000	0.000	7.158

<r²>	156.275
(<r²>)^1/2	12.501

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)