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	hartrees
Energy at 0K	-174.468602
Energy at 298.15K	-174.478964
HF Energy	-174.468602
Nuclear repulsion energy	131.133881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3374	1.79
2	A'	3137	3007	33.47
3	A'	3052	2925	75.38
4	A'	3048	2921	17.99
5	A'	3038	2911	13.80
6	A'	1650	1581	23.15
7	A'	1488	1426	6.69
8	A'	1475	1413	1.14
9	A'	1466	1405	0.07
10	A'	1394	1336	0.79
11	A'	1390	1332	8.94
12	A'	1309	1255	4.25
13	A'	1143	1096	3.86
14	A'	1116	1069	18.31
15	A'	1059	1015	0.31
16	A'	909	871	56.85
17	A'	828	793	117.46
18	A'	448	429	3.60
19	A'	265	254	3.90
20	A"	3606	3456	0.67
21	A"	3128	2997	58.23
22	A"	3099	2970	35.72
23	A"	3071	2943	1.44
24	A"	1476	1415	7.59
25	A"	1380	1323	0.13
26	A"	1313	1259	0.53
27	A"	1231	1180	0.02
28	A"	1028	985	0.01
29	A"	854	818	0.90
30	A"	739	708	2.50
31	A"	271	260	35.32
32	A"	219	210	8.47
33	A"	127	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.424	1.292	0.000
C2	0.000	0.748	0.000
C3	-0.054	-0.779	0.000
N4	-1.383	-1.377	0.000
H5	1.435	2.389	0.000
H6	1.978	0.953	0.886
H7	1.978	0.953	-0.886
H8	-0.543	1.124	0.881
H9	-0.543	1.124	-0.881
H10	0.487	-1.162	-0.878
H11	0.487	-1.162	0.878
H12	-1.910	-1.071	-0.812
H13	-1.910	-1.071	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5238	2.5433	3.8727	1.0970	1.0986	1.0986	2.1613	2.1613	2.7696	2.7696	4.1657	4.1657
C2	1.5238		1.5278	2.5356	2.1796	2.1769	2.1769	1.1011	1.1011	2.1583	2.1583	2.7598	2.7598
C3	2.5433	1.5278		1.4576	3.4998	2.8126	2.8126	2.1536	2.1536	1.1002	1.1002	2.0472	2.0472
N4	3.8727	2.5356	1.4576		4.7034	4.1843	4.1843	2.7821	2.7821	2.0766	2.0766	1.0159	1.0159
H5	1.0970	2.1796	3.4998	4.7034		1.7721	1.7721	2.5073	2.5073	3.7789	3.7789	4.8803	4.8803
H6	1.0986	2.1769	2.8126	4.1843	1.7721		1.7722	2.5266	3.0832	3.1322	2.5880	4.7006	4.3835
H7	1.0986	2.1769	2.8126	4.1843	1.7721	1.7722		3.0832	2.5266	2.5880	3.1322	4.3835	4.7006
H8	2.1613	1.1011	2.1536	2.7821	2.5073	2.5266	3.0832		1.7618	3.0635	2.5081	3.0912	2.5870
H9	2.1613	1.1011	2.1536	2.7821	2.5073	3.0832	2.5266	1.7618		2.5081	3.0635	2.5870	3.0912
H10	2.7696	2.1583	1.1002	2.0766	3.7789	3.1322	2.5880	3.0635	2.5081		1.7564	2.3993	2.9345
H11	2.7696	2.1583	1.1002	2.0766	3.7789	2.5880	3.1322	2.5081	3.0635	1.7564		2.9345	2.3993
H12	4.1657	2.7598	2.0472	1.0159	4.8803	4.7006	4.3835	3.0912	2.5870	2.3993	2.9345		1.6250
H13	4.1657	2.7598	2.0472	1.0159	4.8803	4.3835	4.7006	2.5870	3.0912	2.9345	2.3993	1.6250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.907	C1	C2	H8	109.802
C1	C2	H9	109.802	C2	C1	H5	111.500
C2	C1	H6	111.183	C2	C1	H7	111.183
C2	C3	N4	116.259	C2	C3	H10	109.341
C2	C3	H11	109.341	C3	C2	H8	108.924
C3	C2	H9	108.924	C3	N4	H12	110.447
C3	N4	H13	110.447	N4	C3	H10	107.740
N4	C3	H11	107.740	H5	C1	H6	107.629
H5	C1	H7	107.629	H6	C1	H7	107.524
H8	C2	H9	106.256	H10	C3	H11	105.919
H12	N4	H13	106.215

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

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.378
2	C	0.554
3	C	0.698
4	N	-0.285
5	H	-0.144
6	H	-0.113
7	H	-0.113
8	H	-0.216
9	H	-0.216
10	H	-0.250
11	H	-0.250
12	H	-0.021
13	H	-0.021

	x	y	z	Total
	-0.104	1.385	0.000	1.389
CHELPG
AIM
ESP

	x	y	z
x	7.985	0.722	0.000
y	0.722	7.776	0.000
z	0.000	0.000	6.662

<r²>	112.839
(<r²>)^1/2	10.623

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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