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	hartrees
Energy at 0K	-212.582017
Energy at 298.15K	-212.594635
Nuclear repulsion energy	193.449274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3418	0.38
2	A	3481	3323	0.55
3	A	3150	3007	22.71
4	A	3141	2998	50.77
5	A	3135	2992	38.33
6	A	3127	2985	12.67
7	A	3104	2963	19.95
8	A	3092	2951	5.96
9	A	3060	2921	19.65
10	A	3055	2917	23.77
11	A	2956	2822	71.70
12	A	1728	1650	25.78
13	A	1584	1512	20.63
14	A	1570	1499	6.95
15	A	1560	1490	3.25
16	A	1557	1487	1.11
17	A	1546	1476	0.98
18	A	1466	1399	16.76
19	A	1440	1375	14.08
20	A	1429	1365	2.44
21	A	1412	1348	5.11
22	A	1379	1316	1.87
23	A	1345	1284	4.70
24	A	1267	1209	0.78
25	A	1225	1169	4.13
26	A	1186	1132	4.92
27	A	1106	1055	9.09
28	A	1094	1045	10.47
29	A	1000	954	0.37
30	A	966	922	3.39
31	A	947	904	1.36
32	A	913	872	6.28
33	A	815	778	8.41
34	A	676	645	192.83
35	A	491	469	11.31
36	A	417	398	0.93
37	A	365	348	0.49
38	A	298	285	5.70
39	A	265	253	2.03
40	A	240	229	0.77
41	A	174	166	48.97
42	A	114	109	15.91

Atom	x (Å)	y (Å)	z (Å)
N1	-1.996	-0.028	-0.155
H2	-2.800	-0.653	-0.171
H3	-2.196	0.786	0.426
C4	-0.750	-0.709	0.235
H5	-0.601	-0.788	1.329
H6	-0.788	-1.730	-0.161
C7	1.755	-0.753	0.036
H8	1.868	-0.752	1.127
H9	1.723	-1.794	-0.306
H10	2.640	-0.277	-0.399
C11	0.536	1.458	0.101
H12	1.410	1.966	-0.321
H13	-0.362	1.991	-0.226
H14	0.608	1.506	1.196
C15	0.477	-0.003	-0.364
H16	0.356	-0.020	-1.453

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0189	1.0191	1.4726	2.1735	2.0869	3.8250	4.1349	4.1203	4.6488	2.9468	3.9500	2.5985	3.3097	2.4821	2.6868
H2	1.0189		1.6701	2.0911	2.6651	2.2822	4.5611	4.8466	4.6677	5.4581	3.9574	4.9606	3.5974	4.2593	3.3471	3.4656
H3	1.0191	1.6701		2.0883	2.4157	2.9416	4.2580	4.4016	4.7491	5.0195	2.8325	3.8672	2.2898	2.9955	2.8970	3.2704
C4	1.4726	2.0911	2.0883		1.1065	1.0960	2.5130	2.7660	2.7547	3.4755	2.5230	3.4826	2.7664	2.7696	1.5371	2.1327
H5	2.1735	2.6651	2.4157	1.1065		1.7725	2.6880	2.4781	3.0147	3.7085	2.8010	3.7886	3.1935	2.5967	2.1552	3.0408
H6	2.0869	2.2822	2.9416	1.0960	1.7725		2.7316	3.1102	2.5169	3.7313	3.4619	4.3033	3.7461	3.7764	2.1507	2.4295
C7	3.8250	4.5611	4.2580	2.5130	2.6880	2.7316		1.0970	1.0963	1.0951	2.5254	2.7642	3.4756	2.7867	1.5344	2.1701
H8	4.1349	4.8466	4.4016	2.7660	2.4781	3.1102	1.0970		1.7775	1.7747	2.7764	3.1134	3.7849	2.5868	2.1718	3.0785
H9	4.1203	4.6677	4.7491	2.7547	3.0147	2.5169	1.0963	1.7775		1.7756	3.4860	3.7737	4.3227	3.7937	2.1830	2.5167
H10	4.6488	5.4581	5.0195	3.4755	3.7085	3.7313	1.0951	1.7747	1.7756		2.7719	2.5590	3.7659	3.1386	2.1801	2.5281
C11	2.9468	3.9574	2.8325	2.5230	2.8010	3.4619	2.5254	2.7764	3.4860	2.7719		1.0954	1.0943	1.0979	1.5341	2.1526
H12	3.9500	4.9606	3.8672	3.4826	3.7886	4.3033	2.7642	3.1134	3.7737	2.5590	1.0954		1.7742	1.7764	2.1792	2.5176
H13	2.5985	3.5974	2.2898	2.7664	3.1935	3.7461	3.4756	3.7849	4.3227	3.7659	1.0943	1.7742		1.7873	2.1680	2.4637
H14	3.3097	4.2593	2.9955	2.7696	2.5967	3.7764	2.7867	2.5868	3.7937	3.1386	1.0979	1.7764	1.7873		2.1739	3.0675
C15	2.4821	3.3471	2.8970	1.5371	2.1552	2.1507	1.5344	2.1718	2.1830	2.1801	1.5341	2.1792	2.1680	2.1739		1.0964
H16	2.6868	3.4656	3.2704	2.1327	3.0408	2.4295	2.1701	3.0785	2.5167	2.5281	2.1526	2.5176	2.4637	3.0675	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.110	N1	C4	H6	107.774
N1	C4	C15	111.100	H2	N1	H3	110.065
H2	N1	C4	112.870	H3	N1	C4	112.612
C4	C15	C7	109.808	C4	C15	C11	110.473
C4	C15	H16	106.968	H5	C4	H6	107.174
H5	C4	C15	108.114	H6	C4	C15	108.362
C7	C15	C11	110.775	C7	C15	H16	110.044
H8	C7	H9	108.276	H8	C7	H10	108.109
H8	C7	C15	110.138	H9	C7	H10	108.245
H9	C7	C15	111.071	H10	C7	C15	110.904
C11	C15	H16	108.692	H12	C11	H13	108.244
H12	C11	H14	108.174	H12	C11	C15	110.839
H13	C11	H14	109.240	H13	C11	C15	110.018
H14	C11	C15	110.271

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

using model chemistry: mPW1PW91/3-21G

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	-0.708
2	H	0.284
3	H	0.285
4	C	-0.238
5	H	0.178
6	H	0.217
7	C	-0.604
8	H	0.204
9	H	0.206
10	H	0.211
11	C	-0.606
12	H	0.210
13	H	0.218
14	H	0.196
15	C	-0.282
16	H	0.230

	x	y	z	Total
	-0.590	-0.441	1.115	1.337
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	149.350
(<r²>)^1/2	12.221

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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