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	hartrees
Energy at 0K	-174.311095
Energy at 298.15K
HF Energy	-174.097021
Nuclear repulsion energy	130.697595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3362	2.04
2	A'	3128	3010	34.92
3	A'	3050	2935	75.92
4	A'	3045	2931	10.35
5	A'	3034	2920	18.41
6	A'	1651	1589	21.57
7	A'	1497	1441	5.01
8	A'	1484	1428	0.99
9	A'	1475	1419	0.06
10	A'	1400	1348	2.38
11	A'	1391	1339	6.04
12	A'	1315	1266	5.27
13	A'	1138	1095	2.64
14	A'	1100	1058	18.51
15	A'	1045	1005	0.55
16	A'	910	876	63.50
17	A'	831	800	106.69
18	A'	447	430	3.06
19	A'	267	257	3.86
20	A"	3581	3446	0.53
21	A"	3120	3002	63.50
22	A"	3096	2979	31.95
23	A"	3067	2952	2.54
24	A"	1488	1432	6.71
25	A"	1382	1330	0.18
26	A"	1317	1267	0.61
27	A"	1236	1190	0.00
28	A"	1029	991	0.07
29	A"	857	825	0.91
30	A"	742	714	1.60
31	A"	271	260	33.82
32	A"	223	214	9.30
33	A"	129	125	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	1.292	0.000
C2	0.000	0.753	0.000
C3	-0.053	-0.780	0.000
N4	-1.392	-1.381	0.000
H5	1.448	2.390	0.000
H6	1.984	0.949	0.888
H7	1.984	0.949	-0.888
H8	-0.541	1.129	0.883
H9	-0.541	1.129	-0.883
H10	0.484	-1.164	-0.881
H11	0.484	-1.164	0.881
H12	-1.919	-1.071	-0.814
H13	-1.919	-1.071	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5310	2.5500	3.8886	1.0981	1.0996	1.0996	2.1686	2.1686	2.7766	2.7766	4.1809	4.1809
C2	1.5310		1.5336	2.5469	2.1863	2.1822	2.1822	1.1019	1.1019	2.1640	2.1640	2.7694	2.7694
C3	2.5500	1.5336		1.4670	3.5080	2.8158	2.8158	2.1591	2.1591	1.1008	1.1008	2.0561	2.0561
N4	3.8886	2.5469	1.4670		4.7207	4.1965	4.1965	2.7928	2.7928	2.0834	2.0834	1.0181	1.0181
H5	1.0981	2.1863	3.5080	4.7207		1.7749	1.7749	2.5158	2.5158	3.7866	3.7866	4.8969	4.8969
H6	1.0996	2.1822	2.8158	4.1965	1.7749		1.7754	2.5312	3.0891	3.1375	2.5916	4.7125	4.3950
H7	1.0996	2.1822	2.8158	4.1965	1.7749	1.7754		3.0891	2.5312	2.5916	3.1375	4.3950	4.7125
H8	2.1686	1.1019	2.1591	2.7928	2.5158	2.5312	3.0891		1.7662	3.0690	2.5114	3.1012	2.5963
H9	2.1686	1.1019	2.1591	2.7928	2.5158	3.0891	2.5312	1.7662		2.5114	3.0690	2.5963	3.1012
H10	2.7766	2.1640	1.1008	2.0834	3.7866	3.1375	2.5916	3.0690	2.5114		1.7618	2.4052	2.9417
H11	2.7766	2.1640	1.1008	2.0834	3.7866	2.5916	3.1375	2.5114	3.0690	1.7618		2.9417	2.4052
H12	4.1809	2.7694	2.0561	1.0181	4.8969	4.7125	4.3950	3.1012	2.5963	2.4052	2.9417		1.6285
H13	4.1809	2.7694	2.0561	1.0181	4.8969	4.3950	4.7125	2.5963	3.1012	2.9417	2.4052	1.6285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.627	C1	C2	H8	109.829
C1	C2	H9	109.829	C2	C1	H5	111.455
C2	C1	H6	111.041	C2	C1	H7	111.041
C2	C3	N4	116.146	C2	C3	H10	109.365
C2	C3	H11	109.365	C3	C2	H8	108.915
C3	C2	H9	108.915	C3	N4	H12	110.352
C3	N4	H13	110.352	N4	C3	H10	107.601
N4	C3	H11	107.601	H5	C1	H6	107.732
H5	C1	H7	107.732	H6	C1	H7	107.666
H8	C2	H9	106.534	H10	C3	H11	106.310
H12	N4	H13	106.220

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

using model chemistry: B2PLYP=FULLultrafine/aug-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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All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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