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	hartrees
Energy at 0K	-212.632478
Energy at 298.15K	-212.644995
Nuclear repulsion energy	194.895455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3459	1.27
2	A	3401	3374	0.59
3	A	3060	3036	17.11
4	A	3057	3033	16.70
5	A	3043	3019	30.05
6	A	3039	3015	13.37
7	A	2984	2961	31.07
8	A	2961	2938	28.33
9	A	2958	2934	9.84
10	A	2950	2927	17.29
11	A	2811	2788	89.95
12	A	1558	1545	31.85
13	A	1416	1405	17.49
14	A	1403	1392	6.68
15	A	1398	1386	5.13
16	A	1384	1374	2.26
17	A	1380	1369	1.74
18	A	1357	1346	4.31
19	A	1327	1317	14.26
20	A	1324	1314	10.29
21	A	1287	1277	2.18
22	A	1275	1265	3.11
23	A	1238	1228	5.15
24	A	1182	1172	0.47
25	A	1162	1153	0.60
26	A	1130	1121	2.83
27	A	1106	1098	13.59
28	A	1063	1054	1.61
29	A	930	922	3.15
30	A	924	917	0.60
31	A	883	876	29.74
32	A	874	867	5.68
33	A	818	811	40.34
34	A	802	795	61.56
35	A	482	478	7.98
36	A	401	398	0.47
37	A	346	343	0.70
38	A	282	279	8.95
39	A	262	260	3.54
40	A	231	229	4.65
41	A	206	204	34.71
42	A	117	116	6.57

Atom	x (Å)	y (Å)	z (Å)
N1	-1.969	-0.042	-0.181
H2	-2.785	-0.603	0.096
H3	-2.058	0.844	0.336
C4	-0.747	-0.705	0.214
H5	-0.592	-0.800	1.327
H6	-0.769	-1.746	-0.179
C7	1.730	-0.740	0.034
H8	1.853	-0.751	1.140
H9	1.709	-1.796	-0.309
H10	2.635	-0.261	-0.395
C11	0.518	1.439	0.107
H12	1.405	1.969	-0.299
H13	-0.382	1.999	-0.224
H14	0.577	1.494	1.218
C15	0.471	-0.001	-0.352
H16	0.357	-0.009	-1.461

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0284	1.0304	1.4446	2.1777	2.0841	3.7705	4.1053	4.0762	4.6136	2.9087	3.9290	2.5861	3.2863	2.4458	2.6548
H2	1.0284		1.6375	2.0433	2.5221	2.3336	4.5176	4.7561	4.6666	5.4525	3.8832	4.9318	3.5568	4.1184	3.3409	3.5562
H3	1.0304	1.6375		2.0335	2.4160	2.9396	4.1180	4.3004	4.6455	4.8767	2.6540	3.6960	2.1115	2.8543	2.7542	3.1294
C4	1.4446	2.0433	2.0335		1.1274	1.1132	2.4846	2.7608	2.7380	3.4651	2.4920	3.4705	2.7641	2.7568	1.5165	2.1237
H5	2.1777	2.5221	2.4160	1.1274		1.7872	2.6588	2.4528	2.9936	3.6969	2.7811	3.7813	3.2074	2.5775	2.1417	3.0495
H6	2.0841	2.3336	2.9396	1.1132	1.7872		2.7026	3.0991	2.4814	3.7199	3.4473	4.3057	3.7659	3.7770	2.1474	2.4346
C7	3.7705	4.5176	4.1180	2.4846	2.6588	2.7026		1.1130	1.1107	1.1096	2.4947	2.7485	3.4689	2.7793	1.5105	2.1581
H8	4.1053	4.7561	4.3004	2.7608	2.4528	3.0991	1.1130		1.7924	1.7908	2.7655	3.1100	3.7978	2.5840	2.1681	3.0916
H9	4.0762	4.6666	4.6455	2.7380	2.9936	2.4814	1.1107	1.7924		1.7950	3.4724	3.7771	4.3342	3.8000	2.1808	2.5196
H10	4.6136	5.4525	4.8767	3.4651	3.6969	3.7199	1.1096	1.7908	1.7950		2.7608	2.5482	3.7735	3.1489	2.1800	2.5282
C11	2.9087	3.8832	2.6540	2.4920	2.7811	3.4473	2.4947	2.7655	3.4724	2.7608		1.1099	1.1106	1.1143	1.5124	2.1410
H12	3.9290	4.9318	3.6960	3.4705	3.7813	4.3057	2.7485	3.1100	3.7771	2.5482	1.1099		1.7885	1.7926	2.1807	2.5222
H13	2.5861	3.5568	2.1115	2.7641	3.2074	3.7659	3.4689	3.7978	4.3342	3.7735	1.1106	1.7885		1.8042	2.1786	2.4724
H14	3.2863	4.1184	2.8543	2.7568	2.5775	3.7770	2.7793	2.5840	3.8000	3.1489	1.1143	1.7926	1.8042		2.1712	3.0807
C15	2.4458	3.3409	2.7542	1.5165	2.1417	2.1474	1.5105	2.1681	2.1808	2.1800	1.5124	2.1807	2.1786	2.1712		1.1151
H16	2.6548	3.5562	3.1294	2.1237	3.0495	2.4346	2.1581	3.0916	2.5196	2.5282	2.1410	2.5222	2.4724	3.0807	1.1151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	115.151	N1	C4	H6	108.438
N1	C4	C15	111.346	H2	N1	H3	105.388
H2	N1	C4	110.292	H3	N1	C4	109.352
C4	C15	C7	110.328	C4	C15	C11	110.712
C4	C15	H16	106.610	H5	C4	H6	105.809
H5	C4	C15	107.280	H6	C4	C15	108.516
C7	C15	C11	111.229	C7	C15	H16	109.635
H8	C7	H9	107.423	H8	C7	H10	107.363
H8	C7	C15	110.547	H9	C7	H10	107.896
H9	C7	C15	111.702	H10	C7	C15	111.704
C11	C15	H16	108.190	H12	C11	H13	107.303
H12	C11	H14	107.404	H12	C11	C15	111.605
H13	C11	H14	108.375	H13	C11	C15	111.394
H14	C11	C15	110.587

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

using model chemistry: SVWN/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	-0.194
2	H	0.106
3	H	0.100
4	C	-0.061
5	H	0.023
6	H	0.052
7	C	-0.113
8	H	0.054
9	H	0.056
10	H	0.058
11	C	-0.130
12	H	0.061
13	H	0.059
14	H	0.052
15	C	-0.163
16	H	0.039

	x	y	z	Total
	-0.397	-0.108	0.987	1.069
CHELPG
AIM
ESP

	x	y	z
x	9.196	0.000	-0.053
y	0.000	8.511	-0.021
z	-0.053	-0.021	7.384

<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: SVWN/cc-pVDZ

States and conformations

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