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	hartrees
Energy at 0K	-213.662144
Energy at 298.15K	-213.674619
Nuclear repulsion energy	191.237201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3400	3405	2.00
2	A	3333	3338	5.59
3	A	3017	3021	36.78
4	A	3013	3017	40.88
5	A	3005	3010	68.34
6	A	3000	3004	11.09
7	A	2962	2967	38.38
8	A	2942	2947	36.39
9	A	2936	2941	29.64
10	A	2932	2936	13.39
11	A	2819	2824	84.37
12	A	1601	1604	15.78
13	A	1447	1449	9.04
14	A	1437	1439	2.43
15	A	1433	1435	1.65
16	A	1423	1426	1.50
17	A	1418	1421	1.07
18	A	1378	1380	8.65
19	A	1355	1357	0.64
20	A	1343	1345	4.04
21	A	1324	1326	3.31
22	A	1299	1301	0.90
23	A	1260	1262	9.03
24	A	1191	1192	0.48
25	A	1151	1152	2.21
26	A	1129	1131	3.80
27	A	1053	1055	1.61
28	A	1036	1037	9.30
29	A	935	936	0.47
30	A	910	911	24.58
31	A	901	903	9.13
32	A	892	893	13.85
33	A	834	836	68.11
34	A	773	774	2.44
35	A	468	469	5.95
36	A	405	405	0.67
37	A	351	352	0.29
38	A	270	271	12.08
39	A	255	256	0.72
40	A	227	227	8.83
41	A	209	210	23.07
42	A	103	103	4.91

Atom	x (Å)	y (Å)	z (Å)
N1	-2.031	-0.022	-0.205
H2	-2.834	-0.615	0.055
H3	-2.171	0.842	0.342
C4	-0.784	-0.685	0.246
H5	-0.671	-0.742	1.361
H6	-0.818	-1.734	-0.117
C7	1.746	-0.803	0.021
H8	1.903	-0.831	1.121
H9	1.682	-1.853	-0.335
H10	2.651	-0.349	-0.432
C11	0.599	1.470	0.110
H12	1.501	1.949	-0.325
H13	-0.278	2.069	-0.212
H14	0.682	1.546	1.217
C15	0.476	-0.002	-0.342
H16	0.353	-0.010	-1.448

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0315	1.0320	1.4833	2.1967	2.1006	3.8641	4.2303	4.1427	4.6995	3.0402	4.0463	2.7288	3.4411	2.5115	2.6891
H2	1.0315		1.6263	2.0603	2.5310	2.3120	4.5842	4.8607	4.6992	5.5133	4.0170	5.0505	3.7163	4.2875	3.3899	3.5754
H3	1.0320	1.6263		2.0651	2.4080	2.9458	4.2606	4.4727	4.7506	5.0272	2.8497	3.8926	2.3235	3.0660	2.8618	3.2100
C4	1.4833	2.0603	2.0651		1.1223	1.1110	2.5428	2.8297	2.7900	3.5176	2.5645	3.5331	2.8374	2.8401	1.5494	2.1496
H5	2.1967	2.5310	2.4080	1.1223		1.7870	2.7640	2.5862	3.1059	3.7952	2.8410	3.8467	3.2451	2.6612	2.1828	3.0787
H6	2.1006	2.3120	2.9458	1.1110	1.7870		2.7318	3.1234	2.5130	3.7492	3.5115	4.3574	3.8427	3.8455	2.1741	2.4734
C7	3.8641	4.5842	4.2606	2.5428	2.7640	2.7318		1.1117	1.1101	1.1094	2.5482	2.7845	3.5211	2.8420	1.5446	2.1746
H8	4.2303	4.8607	4.4727	2.8297	2.5862	3.1234	1.1117		1.7923	1.7901	2.8325	3.1596	3.8659	2.6738	2.2058	3.1114
H9	4.1427	4.6992	4.7506	2.7900	3.1059	2.5130	1.1101	1.7923		1.7915	3.5236	3.8060	4.3859	3.8672	2.2088	2.5303
H10	4.6995	5.5133	5.0272	3.5176	3.7952	3.7492	1.1094	1.7901	1.7915		2.7958	2.5720	3.8043	3.1911	2.2043	2.5358
C11	3.0402	4.0170	2.8497	2.5645	2.8410	3.5115	2.5482	2.8325	3.5236	2.7958		1.1096	1.1089	1.1125	1.5455	2.1635
H12	4.0463	5.0505	3.8926	3.5331	3.8467	4.3574	2.7845	3.1596	3.8060	2.5720	1.1096		1.7858	1.7914	2.2039	2.5332
H13	2.7288	3.7163	2.3235	2.8374	3.2451	3.8427	3.5211	3.8659	4.3859	3.8043	1.1089	1.7858		1.7991	2.2081	2.4998
H14	3.4411	4.2875	3.0660	2.8401	2.6612	3.8455	2.8420	2.6738	3.8672	3.1911	1.1125	1.7914	1.7991		2.2065	3.1034
C15	2.5115	3.3899	2.8618	1.5494	2.1828	2.1741	1.5446	2.2058	2.2088	2.2043	1.5455	2.2039	2.2081	2.2065		1.1130
H16	2.6891	3.5754	3.2100	2.1496	3.0787	2.4734	2.1746	3.1114	2.5303	2.5358	2.1635	2.5332	2.4998	3.1034	1.1130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.222	N1	C4	H6	107.259
N1	C4	C15	111.793	H2	N1	H3	104.024
H2	N1	C4	108.692	H3	N1	C4	109.055
C4	C15	C7	110.538	C4	C15	C11	111.907
C4	C15	H16	106.530	H5	C4	H6	106.286
H5	C4	C15	108.515	H6	C4	C15	108.480
C7	C15	C11	111.105	C7	C15	H16	108.738
H8	C7	H9	107.539	H8	C7	H10	107.400
H8	C7	C15	111.233	H9	C7	H10	107.642
H9	C7	C15	111.567	H10	C7	C15	111.255
C11	C15	H16	107.830	H12	C11	H13	107.210
H12	C11	H14	107.439	H12	C11	C15	111.140
H13	C11	H14	108.163	H13	C11	C15	111.517
H14	C11	C15	111.179

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

using model chemistry: BLYP/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	-0.135
2	H	0.059
3	H	0.060
4	C	0.067
5	H	-0.027
6	H	-0.010
7	C	0.051
8	H	-0.002
9	H	-0.004
10	H	-0.003
11	C	0.040
12	H	-0.001
13	H	0.001
14	H	-0.005
15	C	-0.064
16	H	-0.027

	x	y	z	Total
	-0.367	-0.163	1.007	1.084
CHELPG
AIM
ESP

	x	y	z
x	9.308	-0.014	-0.078
y	-0.014	8.522	0.013
z	-0.078	0.013	7.301

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)