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	hartrees
Energy at 0K	-212.574254
Energy at 298.15K	-212.586880
HF Energy	-212.574254
Nuclear repulsion energy	193.239208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3428	0.85
2	A	3517	3334	0.22
3	A	3162	2997	21.23
4	A	3152	2988	52.78
5	A	3145	2981	33.42
6	A	3137	2973	18.48
7	A	3119	2956	14.77
8	A	3109	2946	7.16
9	A	3069	2909	19.69
10	A	3065	2905	22.71
11	A	2973	2818	68.44
12	A	1736	1645	29.16
13	A	1589	1506	21.65
14	A	1573	1491	7.93
15	A	1565	1483	3.46
16	A	1560	1479	1.49
17	A	1551	1470	0.76
18	A	1475	1398	18.44
19	A	1450	1375	16.05
20	A	1441	1365	3.48
21	A	1417	1343	4.27
22	A	1386	1313	1.48
23	A	1358	1287	3.64
24	A	1272	1205	0.60
25	A	1229	1165	4.22
26	A	1189	1127	4.65
27	A	1112	1054	12.53
28	A	1102	1044	9.66
29	A	1005	953	0.38
30	A	973	923	3.31
31	A	949	899	1.70
32	A	918	870	6.52
33	A	815	772	8.94
34	A	652	618	202.31
35	A	496	470	12.17
36	A	427	405	1.14
37	A	375	355	0.64
38	A	302	286	5.88
39	A	272	258	2.61
40	A	237	225	0.92
41	A	167	159	47.22
42	A	117	111	14.90

Atom	x (Å)	y (Å)	z (Å)
N1	-2.014	-0.031	-0.175
H2	-2.839	-0.613	-0.001
H3	-2.140	0.866	0.306
C4	-0.758	-0.703	0.239
H5	-0.617	-0.773	1.335
H6	-0.787	-1.729	-0.147
C7	1.747	-0.770	0.027
H8	1.875	-0.774	1.117
H9	1.701	-1.809	-0.316
H10	2.634	-0.303	-0.416
C11	0.562	1.457	0.111
H12	1.460	1.939	-0.292
H13	-0.305	2.031	-0.231
H14	0.613	1.505	1.207
C15	0.473	-0.003	-0.359
H16	0.350	-0.015	-1.448

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0246	1.0248	1.4837	2.1865	2.0950	3.8385	4.1650	4.1210	4.6617	2.9887	3.9954	2.6785	3.3419	2.4938	2.6853
H2	1.0246		1.6639	2.0966	2.5973	2.3398	4.5888	4.8473	4.7049	5.4968	3.9832	5.0079	3.6694	4.2262	3.3863	3.5527
H3	1.0248	1.6639		2.0925	2.4627	2.9610	4.2270	4.4128	4.7221	4.9677	2.7736	3.8047	2.2396	2.9671	2.8330	3.1709
C4	1.4837	2.0966	2.0925		1.1073	1.0960	2.5148	2.7765	2.7523	3.4770	2.5352	3.4902	2.8111	2.7737	1.5368	2.1323
H5	2.1865	2.5973	2.4627	1.1073		1.7718	2.7015	2.5014	3.0284	3.7215	2.8039	3.7831	3.2266	2.5919	2.1558	3.0419
H6	2.0950	2.3398	2.9610	1.0960	1.7718		2.7155	3.0982	2.4948	3.7157	3.4696	4.3036	3.7914	3.7751	2.1472	2.4338
C7	3.8385	4.5888	4.2270	2.5148	2.7015	2.7155		1.0975	1.0961	1.0954	2.5242	2.7420	3.4818	2.8021	1.5366	2.1677
H8	4.1650	4.8473	4.4128	2.7765	2.5014	3.0982	1.0975		1.7772	1.7742	2.7778	3.0847	3.8001	2.6067	2.1771	3.0795
H9	4.1210	4.7049	4.7221	2.7523	3.0284	2.4948	1.0961	1.7772		1.7749	3.4858	3.7558	4.3335	3.8064	2.1846	2.5151
H10	4.6617	5.4968	4.9677	3.4770	3.7215	3.7157	1.0954	1.7742	1.7749		2.7687	2.5328	3.7572	3.1596	2.1822	2.5225
C11	2.9887	3.9832	2.7736	2.5352	2.8039	3.4696	2.5242	2.7778	3.4858	2.7687		1.0956	1.0946	1.0983	1.5365	2.1544
H12	3.9954	5.0079	3.8047	3.4902	3.7831	4.3036	2.7420	3.0847	3.7558	2.5328	1.0956		1.7690	1.7752	2.1793	2.5269
H13	2.6785	3.6694	2.2396	2.8111	3.2266	3.7914	3.4818	3.8001	4.3335	3.7572	1.0946	1.7690		1.7854	2.1814	2.4687
H14	3.3419	4.2262	2.9671	2.7737	2.5919	3.7751	2.8021	2.6067	3.8064	3.1596	1.0983	1.7752	1.7854		2.1782	3.0703
C15	2.4938	3.3863	2.8330	1.5368	2.1558	2.1472	1.5366	2.1771	2.1846	2.1822	1.5365	2.1793	2.1814	2.1782		1.0963
H16	2.6853	3.5527	3.1709	2.1323	3.0419	2.4338	2.1677	3.0795	2.5151	2.5225	2.1544	2.5269	2.4687	3.0703	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.324	N1	C4	H6	107.659
N1	C4	C15	111.291	H2	N1	H3	108.565
H2	N1	C4	112.116	H3	N1	C4	111.749
C4	C15	C7	109.821	C4	C15	C11	111.159
C4	C15	H16	106.961	H5	C4	H6	107.057
H5	C4	C15	108.145	H6	C4	C15	108.120
C7	C15	C11	110.443	C7	C15	H16	109.705
H8	C7	H9	108.226	H8	C7	H10	108.011
H8	C7	C15	110.372	H9	C7	H10	108.177
H9	C7	C15	111.050	H10	C7	C15	110.898
C11	C15	H16	108.675	H12	C11	H13	107.741
H12	C11	H14	108.022	H12	C11	C15	110.664
H13	C11	H14	109.016	H13	C11	C15	110.890
H14	C11	C15	110.415

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	N	-0.714
2	H	0.285
3	H	0.284
4	C	-0.218
5	H	0.172
6	H	0.209
7	C	-0.590
8	H	0.197
9	H	0.199
10	H	0.205
11	C	-0.590
12	H	0.203
13	H	0.213
14	H	0.189
15	C	-0.264
16	H	0.220

	x	y	z	Total
	-0.632	-0.480	1.060	1.324
CHELPG
AIM
ESP

	x	y	z
x	7.594	0.003	0.110
y	0.003	6.989	0.166
z	0.110	0.166	6.055

<r²>	149.682
(<r²>)^1/2	12.234

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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