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	hartrees
Energy at 0K	-174.340259
Energy at 298.15K	-174.350610
HF Energy	-174.340259
Nuclear repulsion energy	130.858642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3596	0.75
2	A'	3153	3153	30.97
3	A'	3067	3067	63.99
4	A'	3064	3064	29.25
5	A'	3052	3052	4.70
6	A'	1713	1713	35.54
7	A'	1555	1555	8.69
8	A'	1542	1542	1.19
9	A'	1532	1532	0.31
10	A'	1462	1462	8.33
11	A'	1423	1423	3.37
12	A'	1363	1363	1.29
13	A'	1167	1167	15.04
14	A'	1146	1146	13.50
15	A'	1073	1073	0.38
16	A'	912	912	22.40
17	A'	593	593	353.65
18	A'	457	457	21.46
19	A'	274	274	6.06
20	A"	3716	3716	3.09
21	A"	3144	3144	60.68
22	A"	3117	3117	35.22
23	A"	3089	3089	0.98
24	A"	1548	1548	9.76
25	A"	1393	1393	0.00
26	A"	1340	1340	0.03
27	A"	1270	1270	0.06
28	A"	1040	1040	0.98
29	A"	880	880	0.82
30	A"	762	762	3.44
31	A"	299	299	51.81
32	A"	221	221	2.94
33	A"	138	138	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.439	1.286	0.000
C2	0.000	0.764	0.000
C3	-0.057	-0.772	0.000
N4	-1.392	-1.351	0.000
H5	1.472	2.379	0.000
H6	1.980	0.933	0.884
H7	1.980	0.933	-0.884
H8	-0.539	1.138	0.880
H9	-0.539	1.138	-0.880
H10	0.483	-1.150	-0.877
H11	0.483	-1.150	0.877
H12	-1.932	-1.215	-0.843
H13	-1.932	-1.215	0.843

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5307	2.5443	3.8691	1.0931	1.0953	1.0953	2.1698	2.1698	2.7602	2.7602	4.2815	4.2815
C2	1.5307		1.5366	2.5317	2.1851	2.1755	2.1755	1.0979	1.0979	2.1598	2.1598	2.8912	2.8912
C3	2.5443	1.5366		1.4556	3.5020	2.8002	2.8002	2.1575	2.1575	1.0969	1.0969	2.1034	2.1034
N4	3.8691	2.5317	1.4556		4.7025	4.1685	4.1685	2.7743	2.7743	2.0800	2.0800	1.0103	1.0103
H5	1.0931	2.1851	3.5020	4.7025		1.7691	1.7691	2.5214	2.5214	3.7684	3.7684	5.0213	5.0213
H6	1.0953	2.1755	2.8002	4.1685	1.7691		1.7683	2.5276	3.0826	3.1120	2.5660	4.7863	4.4640
H7	1.0953	2.1755	2.8002	4.1685	1.7691	1.7683		3.0826	2.5276	2.5660	3.1120	4.4640	4.7863
H8	2.1698	1.0979	2.1575	2.7743	2.5214	2.5276	3.0826		1.7606	3.0605	2.5060	3.2321	2.7347
H9	2.1698	1.0979	2.1575	2.7743	2.5214	3.0826	2.5276	1.7606		2.5060	3.0605	2.7347	3.2321
H10	2.7602	2.1598	1.0969	2.0800	3.7684	3.1120	2.5660	3.0605	2.5060		1.7533	2.4166	2.9658
H11	2.7602	2.1598	1.0969	2.0800	3.7684	2.5660	3.1120	2.5060	3.0605	1.7533		2.9658	2.4166
H12	4.2815	2.8912	2.1034	1.0103	5.0213	4.7863	4.4640	3.2321	2.7347	2.4166	2.9658		1.6860
H13	4.2815	2.8912	2.1034	1.0103	5.0213	4.4640	4.7863	2.7347	3.2321	2.9658	2.4166	1.6860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.088	C1	C2	H8	110.181
C1	C2	H9	110.181	C2	C1	H5	111.694
C2	C1	H6	110.785	C2	C1	H7	110.785
C2	C3	N4	115.552	C2	C3	H10	109.051
C2	C3	H11	109.051	C3	C2	H8	108.812
C3	C2	H9	108.812	C3	N4	H12	115.904
C3	N4	H13	115.904	N4	C3	H10	108.332
N4	C3	H11	108.332	H5	C1	H6	107.881
H5	C1	H7	107.881	H6	C1	H7	107.655
H8	C2	H9	106.600	H10	C3	H11	106.112
H12	N4	H13	113.116

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

using model chemistry: M06-2X/6-31G

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	-0.448
2	C	-0.277
3	C	-0.137
4	N	-0.744
5	H	0.150
6	H	0.146
7	H	0.146
8	H	0.134
9	H	0.134
10	H	0.151
11	H	0.151
12	H	0.296
13	H	0.296

	x	y	z	Total
	-0.390	1.187	0.000	1.250
CHELPG
AIM
ESP

	x	y	z
x	6.161	0.567	0.000
y	0.567	5.520	0.000
z	0.000	0.000	5.601

<r²>	113.234
(<r²>)^1/2	10.641

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

using model chemistry: M06-2X/6-31G

States and conformations

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