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	hartrees
Energy at 0K	-173.614191
Energy at 298.15K	-173.624430
HF Energy	-173.614191
Nuclear repulsion energy	132.058628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3386	1.35
2	A'	3048	3020	17.41
3	A'	2960	2932	31.37
4	A'	2943	2916	53.43
5	A'	2931	2904	2.01
6	A'	1581	1566	26.44
7	A'	1431	1417	10.80
8	A'	1413	1400	1.21
9	A'	1401	1388	0.00
10	A'	1336	1323	11.39
11	A'	1334	1321	3.79
12	A'	1261	1249	1.03
13	A'	1127	1117	12.84
14	A'	1103	1093	8.34
15	A'	1050	1040	0.06
16	A'	878	870	31.18
17	A'	764	757	162.51
18	A'	440	436	5.67
19	A'	253	250	5.39
20	A"	3501	3468	3.46
21	A"	3030	3001	28.87
22	A"	2989	2961	30.36
23	A"	2962	2934	0.31
24	A"	1419	1405	11.01
25	A"	1323	1311	0.19
26	A"	1263	1251	0.62
27	A"	1187	1175	0.04
28	A"	989	979	0.08
29	A"	820	812	0.99
30	A"	720	713	3.98
31	A"	262	260	29.00
32	A"	212	210	13.81
33	A"	135	133	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.417	1.259	0.000
C2	0.000	0.748	0.000
C3	-0.060	-0.760	0.000
N4	-1.373	-1.354	0.000
H5	1.466	2.356	0.000
H6	1.964	0.901	0.886
H7	1.964	0.901	-0.886
H8	-0.547	1.127	0.882
H9	-0.547	1.127	-0.882
H10	0.493	-1.141	-0.877
H11	0.493	-1.141	0.877
H12	-1.908	-1.066	-0.822
H13	-1.908	-1.066	0.822

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5059	2.5017	3.8221	1.0984	1.1010	1.1010	2.1563	2.1563	2.7176	2.7176	4.1396	4.1396
C2	1.5059		1.5101	2.5109	2.1759	2.1602	2.1602	1.1043	1.1043	2.1411	2.1411	2.7585	2.7585
C3	2.5017	1.5101		1.4407	3.4703	2.7648	2.7648	2.1391	2.1391	1.1047	1.1047	2.0454	2.0454
N4	3.8221	2.5109	1.4407		4.6717	4.1240	4.1240	2.7593	2.7593	2.0724	2.0724	1.0219	1.0219
H5	1.0984	2.1759	3.4703	4.6717		1.7746	1.7746	2.5180	2.5180	3.7351	3.7351	4.8760	4.8760
H6	1.1010	2.1602	2.7648	4.1240	1.7746		1.7714	2.5210	3.0789	3.0736	2.5177	4.6671	4.3440
H7	1.1010	2.1602	2.7648	4.1240	1.7746	1.7714		3.0789	2.5210	2.5177	3.0736	4.3440	4.6671
H8	2.1563	1.1043	2.1391	2.7593	2.5180	2.5210	3.0789		1.7637	3.0528	2.4949	3.0929	2.5821
H9	2.1563	1.1043	2.1391	2.7593	2.5180	3.0789	2.5210	1.7637		2.4949	3.0528	2.5821	3.0929
H10	2.7176	2.1411	1.1047	2.0724	3.7351	3.0736	2.5177	3.0528	2.4949		1.7547	2.4024	2.9420
H11	2.7176	2.1411	1.1047	2.0724	3.7351	2.5177	3.0736	2.4949	3.0528	1.7547		2.9420	2.4024
H12	4.1396	2.7585	2.0454	1.0219	4.8760	4.6671	4.3440	3.0929	2.5821	2.4024	2.9420		1.6437
H13	4.1396	2.7585	2.0454	1.0219	4.8760	4.3440	4.6671	2.5821	3.0929	2.9420	2.4024	1.6437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.094	C1	C2	H8	110.458
C1	C2	H9	110.458	C2	C1	H5	112.398
C2	C1	H6	110.968	C2	C1	H7	110.968
C2	C3	N4	116.603	C2	C3	H10	108.947
C2	C3	H11	108.947	C3	C2	H8	108.820
C3	C2	H9	108.820	C3	N4	H12	111.179
C3	N4	H13	111.179	N4	C3	H10	108.293
N4	C3	H11	108.293	H5	C1	H6	107.581
H5	C1	H7	107.581	H6	C1	H7	107.109
H8	C2	H9	105.983	H10	C3	H11	105.157
H12	N4	H13	107.070

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

using model chemistry: LSDA/aug-cc-pVTZ

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	-0.699
2	C	-0.142
3	C	0.024
4	N	-0.485
5	H	0.157
6	H	0.199
7	H	0.199
8	H	0.149
9	H	0.149
10	H	0.180
11	H	0.180
12	H	0.045
13	H	0.045

	x	y	z	Total
	-0.151	1.316	0.000	1.324
CHELPG
AIM
ESP

	x	y	z
x	8.535	0.714	0.000
y	0.714	8.242	0.000
z	0.000	0.000	7.063

<r²>	111.125
(<r²>)^1/2	10.542

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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