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	hartrees
Energy at 0K	-174.555709
Energy at 298.15K	-174.566080
HF Energy	-174.555709
Nuclear repulsion energy	130.910584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3365	0.71
2	A'	3092	2985	37.71
3	A'	3027	2922	64.36
4	A'	3021	2916	26.26
5	A'	3006	2902	16.09
6	A'	1667	1609	27.28
7	A'	1513	1461	6.45
8	A'	1498	1446	0.86
9	A'	1488	1436	0.06
10	A'	1416	1367	4.88
11	A'	1402	1353	4.20
12	A'	1335	1289	6.03
13	A'	1135	1096	2.28
14	A'	1082	1045	15.46
15	A'	1024	989	0.33
16	A'	903	872	72.48
17	A'	811	783	146.88
18	A'	444	429	3.45
19	A'	265	256	4.56
20	A"	3566	3443	0.03
21	A"	3085	2978	71.57
22	A"	3059	2953	32.34
23	A"	3028	2924	2.72
24	A"	1503	1451	7.74
25	A"	1390	1342	0.15
26	A"	1328	1282	0.44
27	A"	1244	1201	0.00
28	A"	1038	1003	0.00
29	A"	864	834	1.08
30	A"	750	724	1.71
31	A"	279	269	41.31
32	A"	222	214	8.64
33	A"	130	126	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	1.301	0.000
C2	0.000	0.752	0.000
C3	-0.053	-0.781	0.000
N4	-1.386	-1.385	0.000
H5	1.436	2.393	0.000
H6	1.980	0.966	0.882
H7	1.980	0.966	-0.882
H8	-0.541	1.126	0.877
H9	-0.541	1.126	-0.877
H10	0.485	-1.161	-0.874
H11	0.485	-1.161	0.874
H12	-1.914	-1.095	-0.816
H13	-1.914	-1.095	0.816

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5295	2.5548	3.8896	1.0919	1.0933	1.0933	2.1617	2.1617	2.7777	2.7777	4.1924	4.1924
C2	1.5295		1.5337	2.5467	2.1808	2.1781	2.1781	1.0959	1.0959	2.1586	2.1586	2.7826	2.7826
C3	2.5548	1.5337		1.4633	3.5059	2.8219	2.8219	2.1545	2.1545	1.0946	1.0946	2.0564	2.0564
N4	3.8896	2.5467	1.4633		4.7154	4.1992	4.1992	2.7902	2.7902	2.0772	2.0772	1.0141	1.0141
H5	1.0919	2.1808	3.5059	4.7154		1.7635	1.7635	2.5065	2.5065	3.7817	3.7817	4.9051	4.9051
H6	1.0933	2.1781	2.8219	4.1992	1.7635		1.7634	2.5258	3.0778	3.1372	2.6000	4.7220	4.4068
H7	1.0933	2.1781	2.8219	4.1992	1.7635	1.7634		3.0778	2.5258	2.6000	3.1372	4.4068	4.7220
H8	2.1617	1.0959	2.1545	2.7902	2.5065	2.5258	3.0778		1.7538	3.0574	2.5065	3.1122	2.6123
H9	2.1617	1.0959	2.1545	2.7902	2.5065	3.0778	2.5258	1.7538		2.5065	3.0574	2.6123	3.1122
H10	2.7777	2.1586	1.0946	2.0772	3.7817	3.1372	2.6000	3.0574	2.5065		1.7477	2.4011	2.9355
H11	2.7777	2.1586	1.0946	2.0772	3.7817	2.6000	3.1372	2.5065	3.0574	1.7477		2.9355	2.4011
H12	4.1924	2.7826	2.0564	1.0141	4.9051	4.7220	4.4068	3.1122	2.6123	2.4011	2.9355		1.6317
H13	4.1924	2.7826	2.0564	1.0141	4.9051	4.4068	4.7220	2.6123	3.1122	2.9355	2.4011	1.6317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.030	C1	C2	H8	109.749
C1	C2	H9	109.749	C2	C1	H5	111.501
C2	C1	H6	111.203	C2	C1	H7	111.203
C2	C3	N4	116.352	C2	C3	H10	109.289
C2	C3	H11	109.289	C3	C2	H8	108.893
C3	C2	H9	108.893	C3	N4	H12	110.908
C3	N4	H13	110.908	N4	C3	H10	107.733
N4	C3	H11	107.733	H5	C1	H6	107.617
H5	C1	H7	107.617	H6	C1	H7	107.506
H8	C2	H9	106.299	H10	C3	H11	105.943
H12	N4	H13	107.126

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

using model chemistry: B3LYP/TZVP

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	-0.350
2	C	-0.191
3	C	-0.189
4	N	-0.396
5	H	0.122
6	H	0.108
7	H	0.108
8	H	0.092
9	H	0.092
10	H	0.114
11	H	0.114
12	H	0.186
13	H	0.186

	x	y	z	Total
	-0.183	1.411	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	7.340	0.644	0.000
y	0.644	7.006	0.000
z	0.000	0.000	6.381

<r²>	113.633
(<r²>)^1/2	10.660

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

using model chemistry: B3LYP/TZVP

States and conformations

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