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	hartrees
Energy at 0K	-213.752702
Energy at 298.15K	-213.765256
HF Energy	-213.752702
Nuclear repulsion energy	193.155042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3460	0.35
2	A	3435	3382	2.61
3	A	3044	2998	45.35
4	A	3042	2995	35.98
5	A	3034	2988	73.94
6	A	3028	2982	12.76
7	A	2997	2951	35.98
8	A	2971	2926	41.85
9	A	2966	2920	21.97
10	A	2962	2917	20.93
11	A	2868	2824	77.36
12	A	1629	1604	26.48
13	A	1487	1464	14.21
14	A	1476	1453	3.97
15	A	1472	1450	1.12
16	A	1465	1442	1.48
17	A	1457	1435	1.15
18	A	1400	1379	11.19
19	A	1378	1357	0.67
20	A	1368	1347	5.06
21	A	1345	1324	3.00
22	A	1317	1297	0.19
23	A	1281	1262	7.10
24	A	1204	1185	0.19
25	A	1167	1149	1.21
26	A	1145	1128	3.94
27	A	1062	1046	1.41
28	A	1043	1027	19.48
29	A	950	935	0.25
30	A	918	904	2.39
31	A	913	899	6.89
32	A	900	886	13.09
33	A	814	802	91.55
34	A	779	767	5.04
35	A	474	467	6.06
36	A	409	402	0.50
37	A	360	355	0.20
38	A	269	265	11.11
39	A	257	253	7.55
40	A	227	224	13.29
41	A	210	207	12.21
42	A	112	110	3.45

Atom	x (Å)	y (Å)	z (Å)
N1	-2.020	-0.030	-0.199
H2	-2.821	-0.586	0.084
H3	-2.132	0.876	0.246
C4	-0.775	-0.674	0.248
H5	-0.664	-0.700	1.349
H6	-0.806	-1.716	-0.091
C7	1.726	-0.802	0.018
H8	1.874	-0.827	1.105
H9	1.655	-1.838	-0.334
H10	2.620	-0.355	-0.429
C11	0.602	1.456	0.113
H12	1.508	1.914	-0.298
H13	-0.247	2.064	-0.214
H14	0.666	1.514	1.207
C15	0.470	-0.001	-0.344
H16	0.349	-0.008	-1.436

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0156	1.0159	1.4715	2.1639	2.0800	3.8304	4.1829	4.0973	4.6567	3.0297	4.0292	2.7435	3.4028	2.4946	2.6726
H2	1.0156		1.6241	2.0553	2.5032	2.3169	4.5527	4.8111	4.6668	5.4702	3.9860	5.0138	3.7062	4.2234	3.3706	3.5632
H3	1.0159	1.6241		2.0600	2.4192	2.9305	4.2131	4.4365	4.6947	4.9549	2.7980	3.8242	2.2751	3.0269	2.8091	3.1257
C4	1.4715	2.0553	2.0600		1.1062	1.0964	2.5141	2.7877	2.7561	3.4760	2.5393	3.4934	2.8261	2.7898	1.5341	2.1314
H5	2.1639	2.5032	2.4192	1.1062		1.7673	2.7376	2.5533	3.0830	3.7503	2.7891	3.7767	3.2027	2.5874	2.1548	3.0431
H6	2.0800	2.3169	2.9305	1.0964	1.7673		2.6940	3.0665	2.4762	3.7021	3.4763	4.3098	3.8231	3.7798	2.1528	2.4620
C7	3.8304	4.5527	4.2131	2.5141	2.7376	2.6940		1.0972	1.0957	1.0950	2.5241	2.7430	3.4875	2.8113	1.5324	2.1535
H8	4.1829	4.8111	4.4365	2.7877	2.5533	3.0665	1.0972		1.7719	1.7691	2.7949	3.1000	3.8204	2.6360	2.1796	3.0738
H9	4.0973	4.6668	4.6947	2.7561	3.0830	2.4762	1.0957	1.7719		1.7716	3.4864	3.7544	4.3423	3.8194	2.1852	2.5028
H10	4.6567	5.4702	4.9549	3.4760	3.7503	3.7021	1.0950	1.7691	1.7716		2.7648	2.5298	3.7574	3.1601	2.1800	2.5079
C11	3.0297	3.9860	2.7980	2.5393	2.7891	3.4763	2.5241	2.7949	3.4864	2.7648		1.0952	1.0946	1.0979	1.5329	2.1464
H12	4.0292	5.0138	3.8242	3.4934	3.7767	4.3098	2.7430	3.1000	3.7544	2.5298	1.0952		1.7639	1.7701	2.1786	2.5166
H13	2.7435	3.7062	2.2751	2.8261	3.2027	3.8231	3.4875	3.8204	4.3423	3.7574	1.0946	1.7639		1.7771	2.1904	2.4787
H14	3.4028	4.2234	3.0269	2.7898	2.5874	3.7798	2.8113	2.6360	3.8194	3.1601	1.0979	1.7701	1.7771		2.1779	3.0669
C15	2.4946	3.3706	2.8091	1.5341	2.1548	2.1528	1.5324	2.1796	2.1852	2.1800	1.5329	2.1786	2.1904	2.1779		1.0982
H16	2.6726	3.5632	3.1257	2.1314	3.0431	2.4620	2.1535	3.0738	2.5028	2.5079	2.1464	2.5166	2.4787	3.0669	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.417	N1	C4	H6	107.289
N1	C4	C15	112.177	H2	N1	H3	106.161
H2	N1	C4	110.111	H3	N1	C4	110.487
C4	C15	C7	110.139	C4	C15	C11	111.776
C4	C15	H16	106.962	H5	C4	H6	106.713
H5	C4	C15	108.303	H6	C4	C15	108.708
C7	C15	C11	110.862	C7	C15	H16	108.768
H8	C7	H9	107.811	H8	C7	H10	107.604
H8	C7	C15	110.882	H9	C7	H10	107.933
H9	C7	C15	111.412	H10	C7	C15	111.037
C11	C15	H16	108.191	H12	C11	H13	107.317
H12	C11	H14	107.634	H12	C11	C15	110.889
H13	C11	H14	108.294	H13	C11	C15	111.867
H14	C11	C15	110.669

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.440
2	H	-0.018
3	H	0.026
4	C	0.041
5	H	0.128
6	H	0.117
7	C	-0.735
8	H	0.137
9	H	0.098
10	H	0.104
11	C	-0.721
12	H	0.085
13	H	0.125
14	H	0.155
15	C	0.753
16	H	0.148

	x	y	z	Total
	-0.087	-0.128	1.042	1.054
CHELPG
AIM
ESP

	x	y	z
x	10.583	-0.128	0.068
y	-0.128	9.651	-0.100
z	0.068	-0.100	8.752

<r²>	151.389
(<r²>)^1/2	12.304

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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