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	hartrees
Energy at 0K	-174.506787
Energy at 298.15K	-174.517173
HF Energy	-174.506787
Nuclear repulsion energy	130.657483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3312	3.50
2	A'	3114	2986	42.79
3	A'	3039	2913	48.99
4	A'	3031	2905	47.91
5	A'	3015	2891	23.16
6	A'	1679	1610	18.35
7	A'	1535	1471	2.30
8	A'	1519	1457	0.57
9	A'	1507	1445	0.21
10	A'	1428	1369	1.29
11	A'	1406	1348	5.03
12	A'	1330	1275	13.41
13	A'	1147	1100	5.52
14	A'	1086	1041	10.19
15	A'	1034	991	2.03
16	A'	926	888	142.76
17	A'	851	816	64.74
18	A'	437	419	3.04
19	A'	253	243	3.84
20	A"	3539	3392	1.83
21	A"	3109	2980	68.99
22	A"	3077	2950	47.79
23	A"	3045	2920	4.64
24	A"	1527	1464	5.41
25	A"	1399	1341	0.55
26	A"	1332	1277	0.58
27	A"	1250	1198	0.00
28	A"	1034	991	0.07
29	A"	856	820	1.48
30	A"	740	709	2.32
31	A"	312	299	48.65
32	A"	226	217	4.71
33	A"	130	124	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.432	1.299	0.000
C2	0.000	0.751	0.000
C3	-0.053	-0.786	0.000
N4	-1.392	-1.388	0.000
H5	1.443	2.393	0.000
H6	1.983	0.959	0.884
H7	1.983	0.959	-0.884
H8	-0.541	1.127	0.880
H9	-0.541	1.127	-0.880
H10	0.483	-1.168	-0.878
H11	0.483	-1.168	0.878
H12	-1.910	-1.050	-0.811
H13	-1.910	-1.050	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5329	2.5594	3.8980	1.0946	1.0959	1.0959	2.1669	2.1669	2.7844	2.7844	4.1642	4.1642
C2	1.5329		1.5380	2.5526	2.1857	2.1813	2.1813	1.0991	1.0991	2.1649	2.1649	2.7477	2.7477
C3	2.5594	1.5380		1.4681	3.5134	2.8238	2.8238	2.1612	2.1612	1.0976	1.0976	2.0432	2.0432
N4	3.8980	2.5526	1.4681		4.7261	4.2053	4.2053	2.7974	2.7974	2.0826	2.0826	1.0202	1.0202
H5	1.0946	2.1857	3.5134	4.7261		1.7693	1.7693	2.5124	2.5124	3.7909	3.7909	4.8736	4.8736
H6	1.0959	2.1813	2.8238	4.2053	1.7693		1.7685	2.5297	3.0841	3.1428	2.6024	4.6975	4.3813
H7	1.0959	2.1813	2.8238	4.2053	1.7693	1.7685		3.0841	2.5297	2.6024	3.1428	4.3813	4.6975
H8	2.1669	1.0991	2.1612	2.7974	2.5124	2.5297	3.0841		1.7598	3.0667	2.5130	3.0779	2.5724
H9	2.1669	1.0991	2.1612	2.7974	2.5124	3.0841	2.5297	1.7598		2.5130	3.0667	2.5724	3.0779
H10	2.7844	2.1649	1.0976	2.0826	3.7909	3.1428	2.6024	3.0667	2.5130		1.7557	2.3971	2.9317
H11	2.7844	2.1649	1.0976	2.0826	3.7909	2.6024	3.1428	2.5130	3.0667	1.7557		2.9317	2.3971
H12	4.1642	2.7477	2.0432	1.0202	4.8736	4.6975	4.3813	3.0779	2.5724	2.3971	2.9317		1.6228
H13	4.1642	2.7477	2.0432	1.0202	4.8736	4.3813	4.6975	2.5724	3.0779	2.9317	2.3971	1.6228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.907	C1	C2	H8	109.735
C1	C2	H9	109.735	C2	C1	H5	111.488
C2	C1	H6	111.054	C2	C1	H7	111.054
C2	C3	N4	116.217	C2	C3	H10	109.318
C2	C3	H11	109.318	C3	C2	H8	108.940
C3	C2	H9	108.940	C3	N4	H12	109.059
C3	N4	H13	109.059	N4	C3	H10	107.650
N4	C3	H11	107.650	H5	C1	H6	107.746
H5	C1	H7	107.746	H6	C1	H7	107.576
H8	C2	H9	106.369	H10	C3	H11	106.223
H12	N4	H13	105.374

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

using model chemistry: TPSSh/6-31G**

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	-0.368
2	C	-0.230
3	C	-0.090
4	N	-0.622
5	H	0.120
6	H	0.121
7	H	0.121
8	H	0.108
9	H	0.108
10	H	0.121
11	H	0.121
12	H	0.245
13	H	0.245

	x	y	z	Total
	-0.184	1.454	0.000	1.465
CHELPG
AIM
ESP

	x	y	z
x	6.594	0.589	0.000
y	0.589	6.030	0.000
z	0.000	0.000	5.800

<r²>	113.265
(<r²>)^1/2	10.643

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

using model chemistry: TPSSh/6-31G**

States and conformations

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