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	hartrees
Energy at 0K	-213.689687
Energy at 298.15K	-213.702240
Nuclear repulsion energy	185.054102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3598	3406	0.22
2	A'	3152	2983	42.66
3	A'	3063	2899	28.18
4	A'	3063	2899	92.76
5	A'	3050	2887	22.47
6	A'	3038	2875	10.55
7	A'	1723	1631	32.13
8	A'	1560	1477	8.87
9	A'	1549	1466	1.47
10	A'	1541	1459	0.34
11	A'	1533	1451	0.79
12	A'	1464	1386	4.92
13	A'	1425	1349	8.55
14	A'	1417	1341	0.74
15	A'	1332	1261	0.11
16	A'	1169	1107	14.66
17	A'	1137	1076	15.62
18	A'	1100	1042	3.18
19	A'	1030	975	11.35
20	A'	936	886	7.79
21	A'	595	563	357.11
22	A'	433	410	26.30
23	A'	399	378	1.21
24	A'	182	173	2.72
25	A"	3720	3521	1.37
26	A"	3148	2980	66.76
27	A"	3119	2952	70.38
28	A"	3094	2929	7.28
29	A"	3072	2908	0.54
30	A"	1550	1467	9.71
31	A"	1404	1329	0.16
32	A"	1359	1286	0.15
33	A"	1336	1265	0.17
34	A"	1264	1196	0.39
35	A"	1065	1008	0.00
36	A"	945	895	0.79
37	A"	810	767	0.39
38	A"	759	718	5.76
39	A"	272	258	54.30
40	A"	243	230	0.08
41	A"	123	116	0.54
42	A"	109	104	2.87

Atom	x (Å)	y (Å)	z (Å)
N1	2.535	0.366	0.000
C2	1.326	-0.442	0.000
C3	0.000	0.335	0.000
C4	-1.232	-0.575	0.000
C5	-2.551	0.200	0.000
H6	2.701	0.901	0.840
H7	2.701	0.901	-0.840
H8	1.357	-1.102	0.876
H9	1.357	-1.102	-0.876
H10	-0.029	0.994	-0.880
H11	-0.029	0.994	0.880
H12	-1.194	-1.234	0.878
H13	-1.194	-1.234	-0.878
H14	-3.412	-0.475	0.000
H15	-2.629	0.842	0.884
H16	-2.629	0.842	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4543	2.5347	3.8823	5.0880	1.0092	1.0092	2.0761	2.0761	2.7818	2.7818	4.1510	4.1510	6.0059	5.2602	5.2602
C2	1.4543		1.5368	2.5611	3.9292	2.0977	2.0977	1.0969	1.0969	2.1612	2.1612	2.7829	2.7829	4.7379	4.2508	4.2508
C3	2.5347	1.5368		1.5316	2.5543	2.8845	2.8845	2.1617	2.1617	1.0996	1.0996	2.1582	2.1582	3.5070	2.8195	2.8195
C4	3.8823	2.5611	1.5316		1.5293	4.2838	4.2838	2.7832	2.7832	2.1640	2.1640	1.0985	1.0985	2.1823	2.1770	2.1770
C5	5.0880	3.9292	2.5543	1.5293		5.3645	5.3645	4.2106	4.2106	2.7867	2.7867	2.1605	2.1605	1.0943	1.0953	1.0953
H6	1.0092	2.0977	2.8845	4.2838	5.3645		1.6794	2.4124	2.9599	3.2276	2.7316	4.4415	4.7619	6.3221	5.3305	5.6021
H7	1.0092	2.0977	2.8845	4.2838	5.3645	1.6794		2.9599	2.4124	2.7316	3.2276	4.7619	4.4415	6.3221	5.6021	5.3305
H8	2.0761	1.0969	2.1617	2.7832	4.2106	2.4124	2.9599		1.7513	3.0650	2.5123	2.5537	3.0978	4.8888	4.4344	4.7708
H9	2.0761	1.0969	2.1617	2.7832	4.2106	2.9599	2.4124	1.7513		2.5123	3.0650	3.0978	2.5537	4.8888	4.7708	4.4344
H10	2.7818	2.1612	1.0996	2.1640	2.7867	3.2276	2.7316	3.0650	2.5123		1.7601	3.0677	2.5141	3.7921	3.1458	2.6048
H11	2.7818	2.1612	1.0996	2.1640	2.7867	2.7316	3.2276	2.5123	3.0650	1.7601		2.5141	3.0677	3.7921	2.6048	3.1458
H12	4.1510	2.7829	2.1582	1.0985	2.1605	4.4415	4.7619	2.5537	3.0978	3.0677	2.5141		1.7557	2.5036	2.5237	3.0778
H13	4.1510	2.7829	2.1582	1.0985	2.1605	4.7619	4.4415	3.0978	2.5537	2.5141	3.0677	1.7557		2.5036	3.0778	2.5237
H14	6.0059	4.7379	3.5070	2.1823	1.0943	6.3221	6.3221	4.8888	4.8888	3.7921	3.7921	2.5036	2.5036		1.7689	1.7689
H15	5.2602	4.2508	2.8195	2.1770	1.0953	5.3305	5.6021	4.4344	4.7708	3.1458	2.6048	2.5237	3.0778	1.7689		1.7678
H16	5.2602	4.2508	2.8195	2.1770	1.0953	5.6021	5.3305	4.7708	4.4344	2.6048	3.1458	3.0778	2.5237	1.7689	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.836	N1	C2	H8	108.115
N1	C2	H9	108.115	C2	N1	H6	115.566
C2	N1	H7	115.566	C2	C3	C4	113.163
C2	C3	H10	108.994	C2	C3	H11	108.994
C3	C2	H8	109.189	C3	C2	H9	109.189
C3	C4	C5	113.128	C3	C4	H12	109.174
C3	C4	H13	109.174	C4	C3	H10	109.567
C4	C3	H11	109.567	C4	C5	H14	111.495
C4	C5	H15	111.005	C4	C5	H16	111.005
C5	C4	H12	109.515	C5	C4	H13	109.515
H6	N1	H7	112.619	H8	C2	H9	105.944
H10	C3	H11	106.324	H12	C4	H13	106.091
H14	C5	H15	107.778	H14	C5	H16	107.778
H15	C5	H16	107.608

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

using model chemistry: mPW1PW91/6-31G

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	-0.746
2	C	-0.174
3	C	-0.299
4	C	-0.314
5	C	-0.486
6	H	0.299
7	H	0.299
8	H	0.166
9	H	0.166
10	H	0.146
11	H	0.146
12	H	0.157
13	H	0.157
14	H	0.161
15	H	0.160
16	H	0.160

	x	y	z	Total
	-0.811	0.944	0.000	1.244
CHELPG
AIM
ESP

	x	y	z
x	8.283	0.436	0.000
y	0.436	6.810	0.000
z	0.000	0.000	6.883

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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