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	hartrees
Energy at 0K	-174.243747
Energy at 298.15K	-174.254097
HF Energy	-174.243747
Nuclear repulsion energy	130.114961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3329	4.46
2	A'	3050	3032	28.61
3	A'	2964	2947	34.49
4	A'	2945	2928	72.23
5	A'	2937	2920	3.45
6	A'	1600	1591	13.57
7	A'	1432	1424	3.58
8	A'	1417	1409	1.02
9	A'	1406	1398	0.14
10	A'	1342	1334	1.03
11	A'	1338	1331	6.48
12	A'	1265	1258	13.42
13	A'	1117	1111	2.96
14	A'	1074	1067	14.19
15	A'	1029	1023	0.16
16	A'	906	900	130.05
17	A'	838	833	41.78
18	A'	436	434	2.64
19	A'	254	253	3.15
20	A"	3426	3406	1.42
21	A"	3039	3022	43.47
22	A"	2994	2977	49.43
23	A"	2968	2951	0.39
24	A"	1420	1412	6.85
25	A"	1344	1336	0.70
26	A"	1270	1263	0.84
27	A"	1190	1183	0.06
28	A"	1003	997	0.00
29	A"	831	826	1.44
30	A"	730	725	3.45
31	A"	320	318	37.85
32	A"	225	224	3.30
33	A"	132	131	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	1.307	0.000
C2	0.000	0.749	0.000
C3	-0.054	-0.788	0.000
N4	-1.388	-1.400	0.000
H5	1.436	2.415	0.000
H6	1.991	0.968	0.894
H7	1.991	0.968	-0.894
H8	-0.555	1.128	0.889
H9	-0.555	1.128	-0.889
H10	0.498	-1.173	-0.887
H11	0.498	-1.173	0.887
H12	-1.911	-1.037	-0.813
H13	-1.911	-1.037	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5311	2.5649	3.9042	1.1085	1.1106	1.1106	2.1787	2.1787	2.7925	2.7925	4.1584	4.1584
C2	1.5311		1.5381	2.5582	2.1995	2.1938	2.1938	1.1142	1.1142	2.1750	2.1750	2.7395	2.7395
C3	2.5649	1.5381		1.4672	3.5328	2.8402	2.8402	2.1701	2.1701	1.1135	1.1135	2.0423	2.0423
N4	3.9042	2.5582	1.4672		4.7464	4.2219	4.2219	2.8055	2.8055	2.0963	2.0963	1.0325	1.0325
H5	1.1085	2.1995	3.5328	4.7464		1.7893	1.7893	2.5323	2.5323	3.8136	3.8136	4.8769	4.8769
H6	1.1106	2.1938	2.8402	4.2219	1.7893		1.7876	2.5513	3.1125	3.1599	2.6106	4.7079	4.3884
H7	1.1106	2.1938	2.8402	4.2219	1.7893	1.7876		3.1125	2.5513	2.6106	3.1599	4.3884	4.7079
H8	2.1787	1.1142	2.1701	2.8055	2.5323	2.5513	3.1125		1.7781	3.0913	2.5305	3.0695	2.5557
H9	2.1787	1.1142	2.1701	2.8055	2.5323	3.1125	2.5513	1.7781		2.5305	3.0913	2.5557	3.0695
H10	2.7925	2.1750	1.1135	2.0963	3.8136	3.1599	2.6106	3.0913	2.5305		1.7731	2.4145	2.9516
H11	2.7925	2.1750	1.1135	2.0963	3.8136	2.6106	3.1599	2.5305	3.0913	1.7731		2.9516	2.4145
H12	4.1584	2.7395	2.0423	1.0325	4.8769	4.7079	4.3884	3.0695	2.5557	2.4145	2.9516		1.6256
H13	4.1584	2.7395	2.0423	1.0325	4.8769	4.3884	4.7079	2.5557	3.0695	2.9516	2.4145	1.6256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.377	C1	C2	H8	109.891
C1	C2	H9	109.891	C2	C1	H5	111.876
C2	C1	H6	111.292	C2	C1	H7	111.292
C2	C3	N4	116.671	C2	C3	H10	109.178
C2	C3	H11	109.178	C3	C2	H8	108.765
C3	C2	H9	108.765	C3	N4	H12	108.320
C3	N4	H13	108.320	N4	C3	H10	107.856
N4	C3	H11	107.856	H5	C1	H6	107.481
H5	C1	H7	107.481	H6	C1	H7	107.183
H8	C2	H9	105.869	H10	C3	H11	105.530
H12	N4	H13	103.858

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

using model chemistry: PBEPBE/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	-0.062
2	C	-0.086
3	C	-0.001
4	N	-0.170
5	H	0.027
6	H	0.032
7	H	0.032
8	H	0.014
9	H	0.014
10	H	0.027
11	H	0.027
12	H	0.072
13	H	0.072

	x	y	z	Total
	-0.257	1.227	0.000	1.254
CHELPG
AIM
ESP

	x	y	z
x	7.141	0.632	0.000
y	0.632	6.603	0.000
z	0.000	0.000	6.110

<r²>	113.885
(<r²>)^1/2	10.672

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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