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	hartrees
Energy at 0K	-213.777983
Energy at 298.15K	-213.790647
Nuclear repulsion energy	193.773441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3470	1.58
2	A	3538	3391	0.59
3	A	3136	3005	42.36
4	A	3134	3003	24.52
5	A	3124	2994	65.76
6	A	3119	2989	10.75
7	A	3088	2959	32.37
8	A	3058	2931	19.55
9	A	3046	2919	22.28
10	A	3041	2914	30.68
11	A	2963	2840	69.23
12	A	1647	1578	32.72
13	A	1497	1435	16.28
14	A	1487	1425	0.82
15	A	1484	1423	5.97
16	A	1473	1412	1.65
17	A	1465	1404	1.05
18	A	1422	1363	8.18
19	A	1399	1341	3.77
20	A	1390	1332	10.25
21	A	1360	1304	0.39
22	A	1336	1281	0.47
23	A	1298	1244	5.84
24	A	1226	1175	0.30
25	A	1197	1147	0.77
26	A	1168	1119	3.90
27	A	1105	1059	20.49
28	A	1096	1050	1.57
29	A	968	928	0.71
30	A	950	910	0.72
31	A	921	882	9.02
32	A	915	876	19.34
33	A	831	796	81.44
34	A	809	776	11.43
35	A	487	466	5.93
36	A	415	397	0.49
37	A	363	348	0.17
38	A	274	262	16.89
39	A	261	250	1.70
40	A	231	222	16.69
41	A	213	204	11.84
42	A	117	112	3.32

Atom	x (Å)	y (Å)	z (Å)
N1	-2.004	-0.030	-0.193
H2	-2.809	-0.592	0.064
H3	-2.124	0.863	0.274
C4	-0.770	-0.680	0.240
H5	-0.660	-0.728	1.341
H6	-0.802	-1.719	-0.118
C7	1.725	-0.789	0.022
H8	1.876	-0.810	1.111
H9	1.663	-1.828	-0.328
H10	2.619	-0.337	-0.427
C11	0.584	1.452	0.111
H12	1.485	1.922	-0.304
H13	-0.274	2.050	-0.220
H14	0.650	1.517	1.207
C15	0.469	-0.002	-0.342
H16	0.353	-0.010	-1.436

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0143	1.0149	1.4607	2.1557	2.0739	3.8116	4.1672	4.0867	4.6388	2.9977	3.9996	2.7054	3.3757	2.4782	2.6646
H2	1.0143		1.6219	2.0483	2.5032	2.3084	4.5382	4.8054	4.6562	5.4553	3.9609	4.9891	3.6719	4.2089	3.3554	3.5471
H3	1.0149	1.6219		2.0536	2.4117	2.9269	4.1963	4.4163	4.6850	4.9421	2.7760	3.8052	2.2523	2.9987	2.8023	3.1336
C4	1.4607	2.0483	2.0536		1.1077	1.0988	2.5068	2.7887	2.7497	3.4705	2.5288	3.4859	2.8126	2.7888	1.5280	2.1258
H5	2.1557	2.5032	2.4117	1.1077		1.7694	2.7267	2.5484	3.0653	3.7461	2.7959	3.7861	3.2103	2.6032	2.1535	3.0426
H6	2.0739	2.3084	2.9269	1.0988	1.7694		2.6962	3.0835	2.4767	3.7018	3.4674	4.3031	3.8064	3.7857	2.1479	2.4472
C7	3.8116	4.5382	4.1963	2.5068	2.7267	2.6962		1.0996	1.0981	1.0974	2.5161	2.7409	3.4807	2.8067	1.5260	2.1486
H8	4.1672	4.8054	4.4163	2.7887	2.5484	3.0835	1.0996		1.7752	1.7723	2.7906	3.1015	3.8180	2.6324	2.1779	3.0740
H9	4.0867	4.6562	4.6850	2.7497	3.0653	2.4767	1.0981	1.7752		1.7734	3.4806	3.7542	4.3364	3.8174	2.1820	2.5003
H10	4.6388	5.4553	4.9421	3.4705	3.7461	3.7018	1.0974	1.7723	1.7734		2.7620	2.5304	3.7563	3.1598	2.1769	2.5019
C11	2.9977	3.9609	2.7760	2.5288	2.7959	3.4674	2.5161	2.7906	3.4806	2.7620		1.0976	1.0971	1.1003	1.5265	2.1407
H12	3.9996	4.9891	3.8052	3.4859	3.7861	4.3031	2.7409	3.1015	3.7542	2.5304	1.0976		1.7661	1.7732	2.1756	2.5093
H13	2.7054	3.6719	2.2523	2.8126	3.2103	3.8064	3.4807	3.8180	4.3364	3.7563	1.0971	1.7661		1.7815	2.1856	2.4729
H14	3.3757	4.2089	2.9987	2.7888	2.6032	3.7857	2.8067	2.6324	3.8174	3.1598	1.1003	1.7732	1.7815		2.1765	3.0669
C15	2.4782	3.3554	2.8023	1.5280	2.1535	2.1479	1.5260	2.1779	2.1820	2.1769	1.5265	2.1756	2.1856	2.1765		1.1006
H16	2.6646	3.5471	3.1336	2.1258	3.0426	2.4472	2.1486	3.0740	2.5003	2.5019	2.1407	2.5093	2.4729	3.0669	1.1006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.423	N1	C4	H6	107.409
N1	C4	C15	112.012	H2	N1	H3	106.124
H2	N1	C4	110.408	H3	N1	C4	110.821
C4	C15	C7	110.332	C4	C15	C11	111.767
C4	C15	H16	106.814	H5	C4	H6	106.620
H5	C4	C15	108.531	H6	C4	C15	108.606
C7	C15	C11	111.028	C7	C15	H16	108.692
H8	C7	H9	107.753	H8	C7	H10	107.543
H8	C7	C15	111.051	H9	C7	H10	107.751
H9	C7	C15	111.469	H10	C7	C15	111.096
C11	C15	H16	108.044	H12	C11	H13	107.160
H12	C11	H14	107.564	H12	C11	C15	110.950
H13	C11	H14	108.339	H13	C11	C15	111.783
H14	C11	C15	110.865

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

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	N	-0.167
2	H	-0.043
3	H	0.008
4	C	0.983
5	H	-0.243
6	H	-0.337
7	C	0.747
8	H	-0.061
9	H	-0.141
10	H	-0.144
11	C	0.835
12	H	-0.154
13	H	-0.175
14	H	-0.062
15	C	-0.694
16	H	-0.351

	x	y	z	Total
	-0.110	-0.163	1.067	1.085
CHELPG
AIM
ESP

	x	y	z
x	10.085	-0.107	0.059
y	-0.107	9.256	-0.084
z	0.059	-0.084	8.346

<r²>	150.143
(<r²>)^1/2	12.253

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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