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	hartrees
Energy at 0K	-173.432239
Energy at 298.15K	-173.442642
HF Energy	-173.432239
Nuclear repulsion energy	130.349684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3325	0.20
2	A'	3118	2989	19.85
3	A'	3048	2922	50.21
4	A'	3041	2916	9.25
5	A'	3033	2908	3.61
6	A'	1718	1648	23.55
7	A'	1572	1507	8.43
8	A'	1555	1491	2.03
9	A'	1543	1479	0.45
10	A'	1463	1402	9.03
11	A'	1404	1346	1.49
12	A'	1352	1296	0.89
13	A'	1153	1105	2.29
14	A'	1099	1054	6.18
15	A'	1034	992	1.07
16	A'	902	865	33.99
17	A'	678	650	284.32
18	A'	450	432	4.61
19	A'	266	255	5.89
20	A"	3573	3425	0.04
21	A"	3114	2986	47.31
22	A"	3095	2967	9.91
23	A"	3068	2941	0.39
24	A"	1566	1501	10.68
25	A"	1401	1343	0.52
26	A"	1350	1295	0.33
27	A"	1273	1221	0.07
28	A"	1053	1009	0.17
29	A"	883	847	2.11
30	A"	762	731	4.12
31	A"	307	295	59.81
32	A"	223	214	4.55
33	A"	142	137	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.453	1.274	0.000
C2	0.000	0.765	0.000
C3	-0.053	-0.778	0.000
N4	-1.411	-1.359	0.000
H5	1.495	2.367	0.000
H6	1.985	0.911	0.887
H7	1.985	0.911	-0.887
H8	-0.531	1.139	0.885
H9	-0.531	1.139	-0.885
H10	0.478	-1.155	-0.882
H11	0.478	-1.155	0.882
H12	-1.941	-1.107	-0.838
H13	-1.941	-1.107	0.838

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5398	2.5458	3.8904	1.0937	1.0956	1.0956	2.1770	2.1770	2.7614	2.7614	4.2300	4.2300
C2	1.5398		1.5441	2.5499	2.1909	2.1786	2.1786	1.0976	1.0976	2.1661	2.1661	2.8241	2.8241
C3	2.5458	1.5441		1.4765	3.5053	2.7913	2.7913	2.1646	2.1646	1.0963	1.0963	2.0912	2.0912
N4	3.8904	2.5499	1.4765		4.7248	4.1792	4.1792	2.7920	2.7920	2.0949	2.0949	1.0230	1.0230
H5	1.0937	2.1909	3.5053	4.7248		1.7739	1.7739	2.5290	2.5290	3.7697	3.7697	4.9575	4.9575
H6	1.0956	2.1786	2.7913	4.1792	1.7739		1.7733	2.5261	3.0853	3.1080	2.5561	4.7388	4.4140
H7	1.0956	2.1786	2.7913	4.1792	1.7739	1.7733		3.0853	2.5261	2.5561	3.1080	4.4140	4.7388
H8	2.1770	1.0976	2.1646	2.7920	2.5290	2.5261	3.0853		1.7697	3.0658	2.5059	3.1625	2.6523
H9	2.1770	1.0976	2.1646	2.7920	2.5290	3.0853	2.5261	1.7697		2.5059	3.0658	2.6523	3.1625
H10	2.7614	2.1661	1.0963	2.0949	3.7697	3.1080	2.5561	3.0658	2.5059		1.7630	2.4202	2.9686
H11	2.7614	2.1661	1.0963	2.0949	3.7697	2.5561	3.1080	2.5059	3.0658	1.7630		2.9686	2.4202
H12	4.2300	2.8241	2.0912	1.0230	4.9575	4.7388	4.4140	3.1625	2.6523	2.4202	2.9686		1.6763
H13	4.2300	2.8241	2.0912	1.0230	4.9575	4.4140	4.7388	2.6523	3.1625	2.9686	2.4202	1.6763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.274	C1	C2	H8	110.136
C1	C2	H9	110.136	C2	C1	H5	111.469
C2	C1	H6	110.372	C2	C1	H7	110.372
C2	C3	N4	115.147	C2	C3	H10	109.060
C2	C3	H11	109.060	C3	C2	H8	108.874
C3	C2	H9	108.874	C3	N4	H12	112.304
C3	N4	H13	112.304	N4	C3	H10	108.117
N4	C3	H11	108.117	H5	C1	H6	108.240
H5	C1	H7	108.240	H6	C1	H7	108.043
H8	C2	H9	107.452	H10	C3	H11	107.042
H12	N4	H13	110.030

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: M06-2X/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	C	-0.576
2	C	-0.428
3	C	-0.222
4	N	-0.688
5	H	0.199
6	H	0.194
7	H	0.194
8	H	0.189
9	H	0.189
10	H	0.204
11	H	0.204
12	H	0.270
13	H	0.270

	x	y	z	Total
	-0.264	1.422	0.000	1.446
CHELPG
AIM
ESP

	x	y	z
x	5.932	0.551	0.000
y	0.551	5.170	0.000
z	0.000	0.000	5.280

<r²>	113.550
(<r²>)^1/2	10.656

All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)