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	hartrees
Energy at 0K	-246.241655
Energy at 298.15K	-246.249010
Nuclear repulsion energy	204.914158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3130	2.26
2	A'	3371	3119	0.18
3	A'	3259	3016	0.20
4	A'	3259	3015	0.32
5	A'	3255	3012	1.53
6	A'	2243	2075	8.20
7	A'	1613	1493	0.26
8	A'	1599	1480	0.62
9	A'	1392	1288	1.22
10	A'	1349	1248	3.49
11	A'	1279	1184	0.01
12	A'	1157	1070	1.17
13	A'	1077	997	0.10
14	A'	990	916	0.36
15	A'	882	816	0.60
16	A'	785	727	2.38
17	A'	644	595	1.16
18	A'	498	461	0.61
19	A'	233	215	0.94
20	A'	83	77	1.18
21	A"	3378	3125	0.47
22	A"	3256	3012	1.92
23	A"	1592	1473	0.27
24	A"	1351	1249	0.19
25	A"	1312	1214	0.11
26	A"	1290	1193	0.09
27	A"	1276	1181	0.00
28	A"	1092	1011	0.08
29	A"	1013	938	0.00
30	A"	987	913	0.47
31	A"	821	759	0.61
32	A"	516	477	0.05
33	A"	174	161	2.30

Atom	x (Å)	y (Å)	z (Å)
N1	1.688	2.148	0.000
C2	0.737	1.394	0.000
C3	-0.417	0.431	0.000
C4	-0.719	-1.793	0.000
C5	-0.417	-0.713	1.123
C6	-0.417	-0.713	-1.123
H7	-1.374	1.004	0.000
H8	-1.777	-2.126	0.000
H9	-0.054	-2.680	0.000
H10	0.580	-0.843	1.592
H11	-1.188	-0.591	1.912
H12	0.580	-0.843	-1.592
H13	-1.188	-0.591	-1.912

	N1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13
N1		1.2135	2.7167	4.6177	3.7258	3.7258	3.2692	5.5027	5.1330	3.5649	4.4078	3.5649	4.4078
C2	1.2135		1.5035	3.5038	2.6526	2.6526	2.1472	4.3263	4.1506	2.7504	3.3619	2.7504	3.3619
C3	2.7167	1.5035		2.2437	1.6033	1.6033	1.1156	2.8963	3.1321	2.2697	2.3009	2.2697	2.3009
C4	4.6177	3.5038	2.2437		1.5865	1.5865	2.8718	1.1096	1.1094	2.2638	2.3066	2.2638	2.3066
C5	3.7258	2.6526	1.6033	1.5865		2.2462	2.2641	2.2601	2.2938	1.1097	1.1098	2.8954	3.1340
C6	3.7258	2.6526	1.6033	1.5865	2.2462		2.2641	2.2601	2.2938	2.8954	3.1340	1.1097	1.1098
H7	3.2692	2.1472	1.1156	2.8718	2.2641	2.2641		3.1556	3.9134	3.1249	2.4967	3.1249	2.4967
H8	5.5027	4.3263	2.8963	1.1096	2.2601	2.2601	3.1556		1.8105	3.1209	2.5222	3.1209	2.5222
H9	5.1330	4.1506	3.1321	1.1094	2.2938	2.2938	3.9134	1.8105		2.5124	3.0509	2.5124	3.0509
H10	3.5649	2.7504	2.2697	2.2638	1.1097	2.8954	3.1249	3.1209	2.5124		1.8145	3.1839	3.9331
H11	4.4078	3.3619	2.3009	2.3066	1.1098	3.1340	2.4967	2.5222	3.0509	1.8145		3.9331	3.8244
H12	3.5649	2.7504	2.2697	2.2638	2.8954	1.1097	3.1249	3.1209	2.5124	3.1839	3.9331		1.8145
H13	4.4078	3.3619	2.3009	2.3066	3.1340	1.1098	2.4967	2.5222	3.0509	3.9331	3.8244	1.8145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.544	C2	C3	C5	117.219
C2	C3	C6	117.219	C2	C3	H7	109.240
C3	C5	C4	89.397	C3	C5	H10	112.290
C3	C5	H11	114.784	C3	C6	C4	89.397
C3	C6	H12	112.290	C3	C6	H13	114.784
C4	C5	H10	113.010	C4	C5	H11	116.502
C4	C6	H12	113.010	C4	C6	H13	116.502
C5	C3	C6	88.935	C5	C3	H7	111.498
C5	C4	C6	90.130	C5	C4	H8	112.716
C5	C4	H9	115.468	C6	C3	H7	111.498
C6	C4	H8	112.716	C6	C4	H9	115.468
H8	C4	H9	109.353	H10	C5	H11	109.673
H12	C6	H13	109.673

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/STO-3G

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	-0.187
2	C	0.051
3	C	-0.059
4	C	-0.131
5	C	-0.124
6	C	-0.124
7	H	0.097
8	H	0.076
9	H	0.076
10	H	0.084
11	H	0.079
12	H	0.084
13	H	0.079

	x	y	z	Total
	-2.331	-2.309	0.000	3.281
CHELPG
AIM
ESP

	x	y	z
x	4.747	1.366	0.000
y	1.366	5.114	0.000
z	0.000	0.000	3.681

<r²>	173.327
(<r²>)^1/2	13.165

All results from a given calculation for C5H7N (Cyclobutanecarbonitrile)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₇N (Cyclobutanecarbonitrile)