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	hartrees
Energy at 0K	-174.505219
Energy at 298.15K	-174.515637
HF Energy	-174.505219
Nuclear repulsion energy	130.463703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3412	3317	4.19
2	A'	3100	3014	39.47
3	A'	3022	2939	41.09
4	A'	3010	2927	57.34
5	A'	2998	2915	25.62
6	A'	1657	1611	13.85
7	A'	1499	1457	2.46
8	A'	1485	1444	0.79
9	A'	1473	1433	0.16
10	A'	1401	1363	0.49
11	A'	1389	1351	6.10
12	A'	1313	1277	17.28
13	A'	1144	1112	5.83
14	A'	1090	1060	13.72
15	A'	1040	1012	0.53
16	A'	936	910	133.85
17	A'	857	834	36.86
18	A'	438	426	2.48
19	A'	254	247	3.17
20	A"	3486	3390	1.83
21	A"	3093	3008	61.43
22	A"	3056	2972	52.16
23	A"	3026	2943	3.30
24	A"	1488	1447	5.46
25	A"	1387	1349	0.71
26	A"	1316	1279	0.83
27	A"	1235	1201	0.02
28	A"	1029	1000	0.05
29	A"	851	828	1.31
30	A"	743	723	2.31
31	A"	318	309	38.92
32	A"	229	223	3.61
33	A"	131	127	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	1.303	0.000
C2	0.000	0.748	0.000
C3	-0.052	-0.788	0.000
N4	-1.389	-1.392	0.000
H5	1.432	2.405	0.000
H6	1.985	0.965	0.890
H7	1.985	0.965	-0.890
H8	-0.548	1.124	0.885
H9	-0.548	1.124	-0.885
H10	0.491	-1.172	-0.883
H11	0.491	-1.172	0.883
H12	-1.908	-1.036	-0.810
H13	-1.908	-1.036	0.810

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5311	2.5610	3.8981	1.1018	1.1035	1.1035	2.1712	2.1712	2.7894	2.7894	4.1536	4.1536
C2	1.5311		1.5366	2.5515	2.1901	2.1864	2.1864	1.1065	1.1065	2.1693	2.1693	2.7352	2.7352
C3	2.5610	1.5366		1.4674	3.5207	2.8309	2.8309	2.1641	2.1641	1.1051	1.1051	2.0408	2.0408
N4	3.8981	2.5515	1.4674		4.7306	4.2113	4.2113	2.7970	2.7970	2.0883	2.0883	1.0263	1.0263
H5	1.1018	2.1901	3.5207	4.7306		1.7806	1.7806	2.5187	2.5187	3.8024	3.8024	4.8638	4.8638
H6	1.1035	2.1864	2.8309	4.2113	1.7806		1.7796	2.5378	3.0969	3.1531	2.6077	4.6963	4.3786
H7	1.1035	2.1864	2.8309	4.2113	1.7806	1.7796		3.0969	2.5378	2.6077	3.1531	4.3786	4.6963
H8	2.1712	1.1065	2.1641	2.7970	2.5187	2.5378	3.0969		1.7700	3.0779	2.5196	3.0644	2.5540
H9	2.1712	1.1065	2.1641	2.7970	2.5187	3.0969	2.5378	1.7700		2.5196	3.0779	2.5540	3.0644
H10	2.7894	2.1693	1.1051	2.0883	3.8024	3.1531	2.6077	3.0779	2.5196		1.7655	2.4041	2.9395
H11	2.7894	2.1693	1.1051	2.0883	3.8024	2.6077	3.1531	2.5196	3.0779	1.7655		2.9395	2.4041
H12	4.1536	2.7352	2.0408	1.0263	4.8638	4.6963	4.3786	3.0644	2.5540	2.4041	2.9395		1.6204
H13	4.1536	2.7352	2.0408	1.0263	4.8638	4.3786	4.6963	2.5540	3.0644	2.9395	2.4041	1.6204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.193	C1	C2	H8	109.757
C1	C2	H9	109.757	C2	C1	H5	111.531
C2	C1	H6	111.130	C2	C1	H7	111.130
C2	C3	N4	116.273	C2	C3	H10	109.317
C2	C3	H11	109.317	C3	C2	H8	108.834
C3	C2	H9	108.834	C3	N4	H12	108.548
C3	N4	H13	108.548	N4	C3	H10	107.709
N4	C3	H11	107.709	H5	C1	H6	107.689
H5	C1	H7	107.689	H6	C1	H7	107.484
H8	C2	H9	106.220	H10	C3	H11	106.028
H12	N4	H13	104.260

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

using model chemistry: TPSSh/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	C	-0.061
2	C	-0.098
3	C	0.022
4	N	-0.211
5	H	0.029
6	H	0.033
7	H	0.033
8	H	0.018
9	H	0.018
10	H	0.030
11	H	0.030
12	H	0.079
13	H	0.079

	x	y	z	Total
	-0.212	1.272	0.000	1.289
CHELPG
AIM
ESP

	x	y	z
x	6.934	0.598	0.000
y	0.598	6.387	0.000
z	0.000	0.000	5.969

<r²>	113.389
(<r²>)^1/2	10.648

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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