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	hartrees
Energy at 0K	-174.446486
Energy at 298.15K	-174.456814
HF Energy	-174.446486
Nuclear repulsion energy	131.826429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3381	1.48
2	A'	3127	2998	31.93
3	A'	3050	2924	51.49
4	A'	3045	2918	41.13
5	A'	3032	2906	10.03
6	A'	1659	1590	23.55
7	A'	1508	1445	6.54
8	A'	1493	1431	0.74
9	A'	1482	1420	0.00
10	A'	1404	1346	3.62
11	A'	1398	1340	5.83
12	A'	1322	1267	4.75
13	A'	1143	1096	2.91
14	A'	1110	1064	18.75
15	A'	1050	1007	0.32
16	A'	908	871	55.01
17	A'	820	786	124.57
18	A'	440	422	3.73
19	A'	254	243	4.05
20	A"	3608	3458	1.23
21	A"	3117	2988	55.59
22	A"	3088	2960	34.11
23	A"	3059	2932	1.01
24	A"	1496	1434	7.56
25	A"	1385	1327	0.16
26	A"	1322	1267	0.54
27	A"	1239	1188	0.01
28	A"	1029	986	0.01
29	A"	852	816	0.97
30	A"	739	708	2.39
31	A"	264	253	32.56
32	A"	214	205	10.86
33	A"	128	123	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.420	1.279	0.000
C2	0.000	0.744	0.000
C3	0.051	-0.775	0.000
N4	1.381	-1.366	0.000
H5	-1.434	2.367	0.000
H6	-1.966	0.939	0.879
H7	-1.966	0.939	-0.879
H8	0.537	1.117	0.875
H9	0.537	1.117	-0.875
H10	-0.483	-1.154	0.872
H11	-0.483	-1.154	-0.872
H12	1.900	-1.047	-0.808
H13	1.900	-1.047	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5171	2.5264	3.8526	1.0878	1.0893	1.0893	2.1497	2.1497	2.7491	2.7491	4.1333	4.1333
C2	1.5171		1.5199	2.5222	2.1654	2.1625	2.1625	1.0920	1.0920	2.1441	2.1441	2.7334	2.7334
C3	2.5264	1.5199		1.4554	3.4751	2.7895	2.7895	2.1401	2.1401	1.0908	1.0908	2.0356	2.0356
N4	3.8526	2.5222	1.4554		4.6755	4.1585	4.1585	2.7645	2.7645	2.0692	2.0692	1.0113	1.0113
H5	1.0878	2.1654	3.4751	4.6755		1.7588	1.7588	2.4926	2.4926	3.7497	3.7497	4.8397	4.8397
H6	1.0893	2.1625	2.7895	4.1585	1.7588		1.7579	2.5098	3.0617	2.5654	3.1060	4.6624	4.3473
H7	1.0893	2.1625	2.7895	4.1585	1.7588	1.7579		3.0617	2.5098	3.1060	2.5654	4.3473	4.6624
H8	2.1497	1.0920	2.1401	2.7645	2.4926	2.5098	3.0617		1.7493	2.4896	3.0412	3.0611	2.5583
H9	2.1497	1.0920	2.1401	2.7645	2.4926	3.0617	2.5098	1.7493		3.0412	2.4896	2.5583	3.0611
H10	2.7491	2.1441	1.0908	2.0692	3.7497	2.5654	3.1060	2.4896	3.0412		1.7441	2.9175	2.3864
H11	2.7491	2.1441	1.0908	2.0692	3.7497	3.1060	2.5654	3.0412	2.4896	1.7441		2.3864	2.9175
H12	4.1333	2.7334	2.0356	1.0113	4.8397	4.6624	4.3473	3.0611	2.5583	2.9175	2.3864		1.6151
H13	4.1333	2.7334	2.0356	1.0113	4.8397	4.3473	4.6624	2.5583	3.0611	2.3864	2.9175	1.6151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.578	C1	C2	H8	109.882
C1	C2	H9	109.882	C2	C1	H5	111.400
C2	C1	H6	111.071	C2	C1	H7	111.071
C2	C3	N4	115.902	C2	C3	H10	109.318
C2	C3	H11	109.318	C3	C2	H8	108.933
C3	C2	H9	108.933	C3	N4	H12	109.912
C3	N4	H13	109.912	N4	C3	H10	107.852
N4	C3	H11	107.852	H5	C1	H6	107.773
H5	C1	H7	107.773	H6	C1	H7	107.581
H8	C2	H9	106.438	H10	C3	H11	106.155
H12	N4	H13	105.968

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

using model chemistry: B1B95/aug-cc-pVTZ

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	-1.106
2	C	-0.355
3	C	-0.231
4	N	-0.593
5	H	0.276
6	H	0.305
7	H	0.305
8	H	0.286
9	H	0.286
10	H	0.329
11	H	0.329
12	H	0.084
13	H	0.084

	x	y	z	Total
	0.108	1.357	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	7.958	0.724	0.000
y	0.724	7.715	0.000
z	0.000	0.000	6.629

<r²>	111.819
(<r²>)^1/2	10.574

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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