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	hartrees
Energy at 0K	-37.880266
Energy at 298.15K	-37.891288
Nuclear repulsion energy	104.022969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3339	3.96
2	A'	3143	3035	93.04
3	A'	3105	2999	38.40
4	A'	3074	2968	48.80
5	A'	3057	2952	34.12
6	A'	2974	2872	103.18
7	A'	1670	1613	22.73
8	A'	1503	1452	4.12
9	A'	1470	1420	2.56
10	A'	1374	1326	26.38
11	A'	1286	1242	5.34
12	A'	1229	1187	3.15
13	A'	1134	1095	12.56
14	A'	1076	1039	7.33
15	A'	957	925	13.47
16	A'	886	856	62.12
17	A'	874	844	38.09
18	A'	814	786	19.96
19	A'	660	637	0.85
20	A'	391	378	5.76
21	A'	159	154	1.44
22	A"	3545	3423	0.53
23	A"	3112	3005	12.52
24	A"	3053	2948	94.86
25	A"	1466	1416	1.37
26	A"	1341	1295	0.27
27	A"	1266	1222	0.88
28	A"	1248	1205	0.10
29	A"	1216	1174	0.95
30	A"	1161	1122	0.31
31	A"	1024	989	0.16
32	A"	939	907	0.87
33	A"	910	879	4.41
34	A"	747	721	0.99
35	A"	382	369	10.85
36	A"	278	269	34.02

Atom	x (Å)	y (Å)	z (Å)
N1	-1.440	0.866	0.000
H2	-1.743	1.404	0.819
H3	-1.743	1.404	-0.819
C4	0.521	-0.234	-1.094
H5	-0.141	-0.366	-1.965
H6	1.542	0.000	-1.442
C7	0.521	-0.234	1.094
H8	-0.141	-0.366	1.965
H9	1.542	0.000	1.442
C10	0.040	0.781	0.000
H11	0.540	1.771	0.000
C12	0.521	-1.360	0.000
H13	1.365	-2.068	0.000
H14	-0.427	-1.919	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0263	1.0263	2.5003	2.6583	3.4235	2.5003	2.6583	3.4235	1.4828	2.1769	2.9664	4.0593	2.9632
H2	1.0263		1.6390	3.3868	3.6680	4.2280	2.8082	2.6483	3.6262	2.0593	2.4532	3.6658	4.7320	3.6670
H3	1.0263	1.6390		2.8082	2.6483	3.6262	3.3868	3.6680	4.2280	2.0593	2.4532	3.6658	4.7320	3.6670
C4	2.5003	3.3868	2.8082		1.1024	1.1039	2.1871	3.1322	2.7434	1.5674	2.2837	1.5694	2.2962	2.2209
H5	2.6583	3.6680	2.6483	1.1024		1.7999	3.1322	3.9301	3.8176	2.2824	2.9817	2.2994	3.0046	2.5208
H6	3.4235	4.2280	3.6262	1.1039	1.7999		2.7434	3.8176	2.8841	2.2233	2.4934	2.2298	2.5278	3.1046
C7	2.5003	2.8082	3.3868	2.1871	3.1322	2.7434		1.1024	1.1039	1.5674	2.2837	1.5694	2.2962	2.2209
H8	2.6583	2.6483	3.6680	3.1322	3.9301	3.8176	1.1024		1.7999	2.2824	2.9817	2.2994	3.0046	2.5208
H9	3.4235	3.6262	4.2280	2.7434	3.8176	2.8841	1.1039	1.7999		2.2233	2.4934	2.2298	2.5278	3.1046
C10	1.4828	2.0593	2.0593	1.5674	2.2824	2.2233	1.5674	2.2824	2.2233		1.1090	2.1938	3.1419	2.7395
H11	2.1769	2.4532	2.4532	2.2837	2.9817	2.4934	2.2837	2.9817	2.4934	1.1090		3.1306	3.9266	3.8140
C12	2.9664	3.6658	3.6658	1.5694	2.2994	2.2298	1.5694	2.2994	2.2298	2.1938	3.1306		1.1021	1.1004
H13	4.0593	4.7320	4.7320	2.2962	3.0046	2.5278	2.2962	3.0046	2.5278	3.1419	3.9266	1.1021		1.7984
H14	2.9632	3.6670	3.6670	2.2209	2.5208	3.1046	2.2209	2.5208	3.1046	2.7395	3.8140	1.1004	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.087	N1	C10	C7	110.087
N1	C10	H11	113.488	H2	N1	H3	105.965
H2	N1	C10	108.960	H3	N1	C10	108.960
C4	C10	C7	88.483	C4	C10	H11	116.088
C4	C12	C7	88.337	C4	C12	H13	117.451
C4	C12	H14	111.369	H5	C4	H6	109.341
H5	C4	C10	116.413	H5	C4	C12	117.710
H6	C4	C10	111.494	H6	C4	C12	111.864
C7	C10	H11	116.088	C7	C12	H13	117.451
C7	C12	H14	111.369	H8	C7	H9	109.341
H8	C7	C10	116.413	H8	C7	C12	117.710
H9	C7	C10	111.494	H9	C7	C12	111.864
C10	C4	C12	88.753	C10	C7	C12	88.753
H13	C12	H14	109.479

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYP/CEP-31G*

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	-0.580
2	H	0.251
3	H	0.251
4	C	-0.345
5	H	0.176
6	H	0.129
7	C	-0.345
8	H	0.176
9	H	0.129
10	C	-0.092
11	H	0.207
12	C	-0.281
13	H	0.178
14	H	0.146

	x	y	z	Total
	0.400	1.354	0.000	1.412
CHELPG
AIM
ESP

	x	y	z
x	6.930	-0.608	0.000
y	-0.608	7.224	0.000
z	0.000	0.000	7.485

<r²>	98.417
(<r²>)^1/2	9.921

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)