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	hartrees
Energy at 0K	-174.493117
Energy at 298.15K	-174.503530
HF Energy	-174.493117
Nuclear repulsion energy	131.338888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3373	0.74
2	A'	3127	2991	35.49
3	A'	3048	2916	53.43
4	A'	3041	2910	42.34
5	A'	3029	2898	13.73
6	A'	1671	1599	25.43
7	A'	1511	1446	7.07
8	A'	1497	1432	1.27
9	A'	1486	1422	0.05
10	A'	1411	1350	3.44
11	A'	1405	1344	7.15
12	A'	1327	1269	5.52
13	A'	1150	1101	2.66
14	A'	1111	1063	16.43
15	A'	1053	1008	0.14
16	A'	918	878	101.64
17	A'	844	808	113.48
18	A'	447	427	3.38
19	A'	261	250	3.99
20	A"	3605	3449	0.00
21	A"	3118	2983	62.43
22	A"	3086	2953	40.94
23	A"	3057	2925	1.53
24	A"	1501	1436	8.61
25	A"	1396	1336	0.36
26	A"	1328	1271	0.61
27	A"	1244	1190	0.03
28	A"	1039	994	0.00
29	A"	862	824	1.47
30	A"	747	715	2.78
31	A"	297	284	43.23
32	A"	223	213	5.26
33	A"	131	125	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.421	1.294	0.000
C2	0.000	0.746	0.000
C3	-0.054	-0.781	0.000
N4	-1.382	-1.378	0.000
H5	1.433	2.386	0.000
H6	1.974	0.957	0.882
H7	1.974	0.957	-0.882
H8	-0.543	1.120	0.877
H9	-0.543	1.120	-0.877
H10	0.487	-1.162	-0.874
H11	0.487	-1.162	0.874
H12	-1.902	-1.063	-0.811
H13	-1.902	-1.063	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5232	2.5457	3.8725	1.0919	1.0935	1.0935	2.1580	2.1580	2.7686	2.7686	4.1547	4.1547
C2	1.5232		1.5283	2.5342	2.1772	2.1723	2.1723	1.0966	1.0966	2.1542	2.1542	2.7480	2.7480
C3	2.5457	1.5283		1.4562	3.4981	2.8125	2.8125	2.1494	2.1494	1.0955	1.0955	2.0383	2.0383
N4	3.8725	2.5342	1.4562		4.6996	4.1824	4.1824	2.7768	2.7768	2.0742	2.0742	1.0134	1.0134
H5	1.0919	2.1772	3.4981	4.6996		1.7637	1.7637	2.5048	2.5048	3.7736	3.7736	4.8658	4.8658
H6	1.0935	2.1723	2.8125	4.1824	1.7637		1.7633	2.5220	3.0745	3.1275	2.5886	4.6876	4.3720
H7	1.0935	2.1723	2.8125	4.1824	1.7637	1.7633		3.0745	2.5220	2.5886	3.1275	4.3720	4.6876
H8	2.1580	1.0966	2.1494	2.7768	2.5048	2.5220	3.0745		1.7534	3.0541	2.5029	3.0759	2.5727
H9	2.1580	1.0966	2.1494	2.7768	2.5048	3.0745	2.5220	1.7534		2.5029	3.0541	2.5727	3.0759
H10	2.7686	2.1542	1.0955	2.0742	3.7736	3.1275	2.5886	3.0541	2.5029		1.7471	2.3922	2.9249
H11	2.7686	2.1542	1.0955	2.0742	3.7736	2.5886	3.1275	2.5029	3.0541	1.7471		2.9249	2.3922
H12	4.1547	2.7480	2.0383	1.0134	4.8658	4.6876	4.3720	3.0759	2.5727	2.3922	2.9249		1.6212
H13	4.1547	2.7480	2.0383	1.0134	4.8658	4.3720	4.6876	2.5727	3.0759	2.9249	2.3922	1.6212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.071	C1	C2	H8	109.850
C1	C2	H9	109.850	C2	C1	H5	111.652
C2	C1	H6	111.160	C2	C1	H7	111.160
C2	C3	N4	116.215	C2	C3	H10	109.262
C2	C3	H11	109.262	C3	C2	H8	108.833
C3	C2	H9	108.833	C3	N4	H12	109.953
C3	N4	H13	109.953	N4	C3	H10	107.919
N4	C3	H11	107.919	H5	C1	H6	107.606
H5	C1	H7	107.606	H6	C1	H7	107.456
H8	C2	H9	106.162	H10	C3	H11	105.757
H12	N4	H13	106.234

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

using model chemistry: mPW1PW91/6-311G**

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	-0.336
2	C	-0.284
3	C	-0.123
4	N	-0.468
5	H	0.123
6	H	0.118
7	H	0.118
8	H	0.112
9	H	0.112
10	H	0.124
11	H	0.124
12	H	0.190
13	H	0.190

	x	y	z	Total
	-0.209	1.348	0.000	1.364
CHELPG
AIM
ESP

	x	y	z
x	6.952	0.587	0.000
y	0.587	6.519	0.000
z	0.000	0.000	6.024

<r²>	112.397
(<r²>)^1/2	10.602

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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