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	hartrees
Energy at 0K	-174.097272
Energy at 298.15K	-174.107797
HF Energy	-173.309241
Nuclear repulsion energy	131.522092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3342	0.05
2	A'	3176	2990	26.42
3	A'	3097	2916	44.97
4	A'	3093	2913	20.13
5	A'	3081	2901	13.58
6	A'	1706	1607	22.21
7	A'	1556	1465	3.82
8	A'	1543	1453	0.71
9	A'	1531	1442	0.10
10	A'	1454	1369	1.48
11	A'	1443	1359	5.99
12	A'	1359	1280	8.59
13	A'	1179	1110	5.70
14	A'	1137	1071	12.34
15	A'	1076	1013	1.21
16	A'	961	905	123.16
17	A'	885	833	60.21
18	A'	457	430	2.42
19	A'	271	255	3.20
20	A"	3632	3420	0.14
21	A"	3173	2988	43.16
22	A"	3143	2959	31.35
23	A"	3116	2934	2.22
24	A"	1548	1458	5.92
25	A"	1429	1345	0.24
26	A"	1362	1282	0.45
27	A"	1275	1200	0.03
28	A"	1062	1000	0.06
29	A"	880	829	1.42
30	A"	759	714	2.00
31	A"	300	283	41.62
32	A"	238	224	6.07
33	A"	141	132	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.430	1.275	0.000
C2	0.000	0.747	0.000
C3	0.054	-0.778	0.000
N4	1.391	-1.366	0.000
H5	-1.453	2.365	0.000
H6	-1.974	0.930	0.881
H7	-1.974	0.930	-0.881
H8	0.536	1.122	0.876
H9	0.536	1.122	-0.876
H10	-0.480	-1.159	0.874
H11	-0.480	-1.159	-0.874
H12	1.903	-1.027	-0.806
H13	1.903	-1.027	0.806

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5245	2.5336	3.8648	1.0901	1.0911	1.0911	2.1582	2.1582	2.7551	2.7551	4.1304	4.1304
C2	1.5245		1.5259	2.5299	2.1754	2.1691	2.1691	1.0938	1.0938	2.1507	2.1507	2.7236	2.7236
C3	2.5336	1.5259		1.4609	3.4862	2.7940	2.7940	2.1473	2.1473	1.0928	1.0928	2.0326	2.0326
N4	3.8648	2.5299	1.4609		4.6922	4.1681	4.1681	2.7730	2.7730	2.0760	2.0760	1.0132	1.0132
H5	1.0901	2.1754	3.4862	4.6922		1.7622	1.7622	2.5048	2.5048	3.7589	3.7589	4.8399	4.8399
H6	1.0911	2.1691	2.7940	4.1681	1.7622		1.7614	2.5174	3.0700	2.5680	3.1102	4.6591	4.3438
H7	1.0911	2.1691	2.7940	4.1681	1.7622	1.7614		3.0700	2.5174	3.1102	2.5680	4.3438	4.6591
H8	2.1582	1.0938	2.1473	2.7730	2.5048	2.5174	3.0700		1.7528	2.4969	3.0494	3.0521	2.5477
H9	2.1582	1.0938	2.1473	2.7730	2.5048	3.0700	2.5174	1.7528		3.0494	2.4969	2.5477	3.0521
H10	2.7551	2.1507	1.0928	2.0760	3.7589	2.5680	3.1102	2.4969	3.0494		1.7481	2.9191	2.3883
H11	2.7551	2.1507	1.0928	2.0760	3.7589	3.1102	2.5680	3.0494	2.4969	1.7481		2.3883	2.9191
H12	4.1304	2.7236	2.0326	1.0132	4.8399	4.6591	4.3438	3.0521	2.5477	2.9191	2.3883		1.6114
H13	4.1304	2.7236	2.0326	1.0132	4.8399	4.3438	4.6591	2.5477	3.0521	2.3883	2.9191	1.6114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.315	C1	C2	H8	109.941
C1	C2	H9	109.941	C2	C1	H5	111.533
C2	C1	H6	110.970	C2	C1	H7	110.970
C2	C3	N4	115.762	C2	C3	H10	109.310
C2	C3	H11	109.310	C3	C2	H8	108.986
C3	C2	H9	108.986	C3	N4	H12	109.141
C3	N4	H13	109.141	N4	C3	H10	107.903
N4	C3	H11	107.903	H5	C1	H6	107.781
H5	C1	H7	107.781	H6	C1	H7	107.637
H8	C2	H9	106.496	H10	C3	H11	106.228
H12	N4	H13	105.354

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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: CCSD=FULL/6-31G(2df,p)

States and conformations

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