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	hartrees
Energy at 0K	-213.758730
Energy at 298.15K	-213.771339
HF Energy	-213.758730
Nuclear repulsion energy	185.389640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3383	0.59
2	A'	3140	2991	40.91
3	A'	3055	2910	66.98
4	A'	3054	2909	42.89
5	A'	3045	2900	23.42
6	A'	3027	2884	21.86
7	A'	1677	1597	35.18
8	A'	1510	1439	8.27
9	A'	1501	1430	0.95
10	A'	1494	1423	0.64
11	A'	1489	1418	0.41
12	A'	1427	1359	9.50
13	A'	1425	1357	4.08
14	A'	1391	1325	3.93
15	A'	1299	1238	1.90
16	A'	1153	1098	7.54
17	A'	1119	1066	17.44
18	A'	1081	1030	3.59
19	A'	1027	978	14.85
20	A'	922	879	17.92
21	A'	839	799	194.75
22	A'	439	418	7.02
23	A'	399	381	0.39
24	A'	185	176	2.73
25	A"	3646	3473	1.40
26	A"	3131	2983	62.43
27	A"	3106	2959	65.83
28	A"	3087	2940	10.05
29	A"	3063	2917	3.71
30	A"	1512	1440	9.73
31	A"	1397	1331	0.67
32	A"	1342	1278	0.26
33	A"	1316	1254	0.09
34	A"	1232	1174	0.01
35	A"	1058	1007	0.55
36	A"	929	885	0.00
37	A"	791	754	0.58
38	A"	731	697	2.69
39	A"	278	265	54.61
40	A"	239	228	1.38
41	A"	124	118	0.18
42	A"	86	82	3.24

Atom	x (Å)	y (Å)	z (Å)
N1	2.537	0.402	0.000
C2	1.333	-0.426	0.000
C3	0.000	0.330	0.000
C4	-1.217	-0.597	0.000
C5	-2.544	0.162	0.000
H6	2.569	1.001	0.819
H7	2.569	1.001	-0.819
H8	1.377	-1.084	0.877
H9	1.377	-1.084	-0.877
H10	-0.040	0.987	-0.880
H11	-0.040	0.987	0.880
H12	-1.172	-1.254	0.878
H13	-1.172	-1.254	-0.878
H14	-3.395	-0.526	0.000
H15	-2.630	0.802	0.885
H16	-2.630	0.802	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4610	2.5379	3.8847	5.0870	1.0152	1.0152	2.0785	2.0785	2.7851	2.7851	4.1552	4.1552	6.0045	5.2577	5.2577
C2	1.4610		1.5327	2.5562	3.9221	2.0579	2.0579	1.0967	1.0967	2.1582	2.1582	2.7804	2.7804	4.7297	4.2429	4.2429
C3	2.5379	1.5327		1.5298	2.5500	2.7784	2.7784	2.1596	2.1596	1.0994	1.0994	2.1567	2.1567	3.5017	2.8150	2.8150
C4	3.8847	2.5562	1.5298		1.5288	4.1903	4.1903	2.7816	2.7816	2.1611	2.1611	1.0977	1.0977	2.1794	2.1765	2.1765
C5	5.0870	3.9221	2.5500	1.5288		5.2460	5.2460	4.2072	4.2072	2.7802	2.7802	2.1586	2.1586	1.0944	1.0955	1.0955
H6	1.0152	2.0579	2.7784	4.1903	5.2460		1.6373	2.4022	2.9396	3.1130	2.6093	4.3680	4.6857	6.2109	5.2033	5.4746
H7	1.0152	2.0579	2.7784	4.1903	5.2460	1.6373		2.9396	2.4022	2.6093	3.1130	4.6857	4.3680	6.2109	5.4746	5.2033
H8	2.0785	1.0967	2.1596	2.7816	4.2072	2.4022	2.9396		1.7533	3.0633	2.5094	2.5547	3.0995	4.8845	4.4293	4.7666
H9	2.0785	1.0967	2.1596	2.7816	4.2072	2.9396	2.4022	1.7533		2.5094	3.0633	3.0995	2.5547	4.8845	4.7666	4.4293
H10	2.7851	2.1582	1.0994	2.1611	2.7802	3.1130	2.6093	3.0633	2.5094		1.7606	3.0651	2.5104	3.7850	3.1401	2.5971
H11	2.7851	2.1582	1.0994	2.1611	2.7802	2.6093	3.1130	2.5094	3.0633	1.7606		2.5104	3.0651	3.7850	2.5971	3.1401
H12	4.1552	2.7804	2.1567	1.0977	2.1586	4.3680	4.6857	2.5547	3.0995	3.0651	2.5104		1.7567	2.4990	2.5207	3.0761
H13	4.1552	2.7804	2.1567	1.0977	2.1586	4.6857	4.3680	3.0995	2.5547	2.5104	3.0651	1.7567		2.4990	3.0761	2.5207
H14	6.0045	4.7297	3.5017	2.1794	1.0944	6.2109	6.2109	4.8845	4.8845	3.7850	3.7850	2.4990	2.4990		1.7701	1.7701
H15	5.2577	4.2429	2.8150	2.1765	1.0955	5.2033	5.4746	4.4293	4.7666	3.1401	2.5971	2.5207	3.0761	1.7701		1.7694
H16	5.2577	4.2429	2.8150	2.1765	1.0955	5.4746	5.2033	4.7666	4.4293	2.5971	3.1401	3.0761	2.5207	1.7701	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.915	N1	C2	H8	107.859
N1	C2	H9	107.859	C2	N1	H6	111.138
C2	N1	H7	111.138	C2	C3	C4	113.161
C2	C3	H10	109.052	C2	C3	H11	109.052
C3	C2	H8	109.312	C3	C2	H9	109.312
C3	C4	C5	112.963	C3	C4	H12	109.234
C3	C4	H13	109.234	C4	C3	H10	109.476
C4	C3	H11	109.476	C4	C5	H14	111.279
C4	C5	H15	110.986	C4	C5	H16	110.986
C5	C4	H12	109.444	C5	C4	H13	109.444
H6	N1	H7	107.487	H8	C2	H9	106.137
H10	C3	H11	106.400	H12	C4	H13	106.301
H14	C5	H15	107.859	H14	C5	H16	107.859
H15	C5	H16	107.716

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)

using model chemistry: wB97X-D/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	-0.630
2	C	-0.232
3	C	-0.289
4	C	-0.185
5	C	-0.590
6	H	0.293
7	H	0.293
8	H	0.148
9	H	0.148
10	H	0.142
11	H	0.142
12	H	0.149
13	H	0.149
14	H	0.157
15	H	0.154
16	H	0.154

	x	y	z	Total
	-1.270	0.822	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	9.737	0.118	0.000
y	0.118	8.144	0.000
z	0.000	0.000	7.568

<r²>	194.433
(<r²>)^1/2	13.944

All results from a given calculation for C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)