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	hartrees
Energy at 0K	-174.402480
Energy at 298.15K	-174.412802
HF Energy	-174.402480
Nuclear repulsion energy	131.390187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3375	1.66
2	A'	3143	3011	32.61
3	A'	3057	2929	66.57
4	A'	3053	2925	27.51
5	A'	3043	2915	12.99
6	A'	1645	1576	22.93
7	A'	1484	1422	6.12
8	A'	1471	1409	1.12
9	A'	1462	1401	0.08
10	A'	1391	1333	1.42
11	A'	1383	1325	8.53
12	A'	1304	1249	5.08
13	A'	1142	1094	4.52
14	A'	1116	1069	18.30
15	A'	1060	1016	0.35
16	A'	906	868	52.71
17	A'	825	790	118.55
18	A'	443	424	3.88
19	A'	257	247	4.08
20	A"	3608	3456	0.74
21	A"	3133	3001	56.14
22	A"	3104	2973	37.36
23	A"	3076	2947	1.05
24	A"	1472	1410	7.46
25	A"	1376	1318	0.18
26	A"	1308	1253	0.54
27	A"	1227	1175	0.01
28	A"	1024	981	0.02
29	A"	848	812	0.89
30	A"	735	704	2.31
31	A"	266	255	33.61
32	A"	214	205	10.29
33	A"	125	119	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.422	1.287	0.000
C2	0.000	0.747	0.000
C3	-0.053	-0.777	0.000
N4	-1.381	-1.373	0.000
H5	1.436	2.382	0.000
H6	1.974	0.946	0.885
H7	1.974	0.946	-0.885
H8	-0.542	1.122	0.880
H9	-0.542	1.122	-0.880
H10	0.486	-1.159	-0.877
H11	0.486	-1.159	0.877
H12	-1.907	-1.065	-0.811
H13	-1.907	-1.065	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5206	2.5362	3.8638	1.0953	1.0969	1.0969	2.1580	2.1580	2.7616	2.7616	4.1556	4.1556
C2	1.5206		1.5245	2.5303	2.1762	2.1720	2.1720	1.0993	1.0993	2.1538	2.1538	2.7530	2.7530
C3	2.5362	1.5245		1.4554	3.4921	2.8036	2.8036	2.1490	2.1490	1.0985	1.0985	2.0438	2.0438
N4	3.8638	2.5303	1.4554		4.6944	4.1733	4.1733	2.7759	2.7759	2.0739	2.0739	1.0148	1.0148
H5	1.0953	2.1762	3.4921	4.6944		1.7697	1.7697	2.5049	2.5049	3.7697	3.7697	4.8702	4.8702
H6	1.0969	2.1720	2.8036	4.1733	1.7697		1.7695	2.5218	3.0777	3.1224	2.5780	4.6885	4.3716
H7	1.0969	2.1720	2.8036	4.1733	1.7697	1.7695		3.0777	2.5218	2.5780	3.1224	4.3716	4.6885
H8	2.1580	1.0993	2.1490	2.7759	2.5049	2.5218	3.0777		1.7592	3.0575	2.5026	3.0835	2.5794
H9	2.1580	1.0993	2.1490	2.7759	2.5049	3.0777	2.5218	1.7592		2.5026	3.0575	2.5794	3.0835
H10	2.7616	2.1538	1.0985	2.0739	3.7697	3.1224	2.5780	3.0575	2.5026		1.7539	2.3959	2.9302
H11	2.7616	2.1538	1.0985	2.0739	3.7697	2.5780	3.1224	2.5026	3.0575	1.7539		2.9302	2.3959
H12	4.1556	2.7530	2.0438	1.0148	4.8702	4.6885	4.3716	3.0835	2.5794	2.3959	2.9302		1.6227
H13	4.1556	2.7530	2.0438	1.0148	4.8702	4.3716	4.6885	2.5794	3.0835	2.9302	2.3959	1.6227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.794	C1	C2	H8	109.866
C1	C2	H9	109.866	C2	C1	H5	111.561
C2	C1	H6	111.123	C2	C1	H7	111.123
C2	C3	N4	116.212	C2	C3	H10	109.327
C2	C3	H11	109.327	C3	C2	H8	108.903
C3	C2	H9	108.903	C3	N4	H12	110.386
C3	N4	H13	110.386	N4	C3	H10	107.771
N4	C3	H11	107.771	H5	C1	H6	107.660
H5	C1	H7	107.660	H6	C1	H7	107.524
H8	C2	H9	106.292	H10	C3	H11	105.940
H12	N4	H13	106.167

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: B1B95/aug-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	C	0.582
2	C	0.713
3	C	0.834
4	N	-0.207
5	H	-0.208
6	H	-0.178
7	H	-0.178
8	H	-0.297
9	H	-0.297
10	H	-0.328
11	H	-0.328
12	H	-0.053
13	H	-0.053

	x	y	z	Total
	-0.103	1.381	0.000	1.384
CHELPG
AIM
ESP

	x	y	z
x	8.011	0.717	0.000
y	0.717	7.782	0.000
z	0.000	0.000	6.684

<r²>	112.425
(<r²>)^1/2	10.603

All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)