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	hartrees
Energy at 0K	-174.243739
Energy at 298.15K	-174.254087
HF Energy	-174.243739
Nuclear repulsion energy	130.109030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3329	4.47
2	A'	3051	3033	28.56
3	A'	2965	2947	34.36
4	A'	2946	2929	71.58
5	A'	2938	2920	4.36
6	A'	1601	1592	13.53
7	A'	1432	1424	3.64
8	A'	1417	1408	1.02
9	A'	1405	1397	0.16
10	A'	1344	1336	1.35
11	A'	1337	1330	5.98
12	A'	1264	1257	13.39
13	A'	1117	1111	2.92
14	A'	1073	1067	13.80
15	A'	1028	1022	0.20
16	A'	905	900	128.71
17	A'	838	833	43.65
18	A'	436	434	2.63
19	A'	255	253	3.21
20	A"	3426	3406	1.43
21	A"	3039	3022	43.38
22	A"	2995	2978	49.53
23	A"	2968	2951	0.44
24	A"	1421	1413	6.83
25	A"	1343	1335	0.68
26	A"	1269	1262	0.81
27	A"	1190	1183	0.06
28	A"	1003	997	0.00
29	A"	831	826	1.42
30	A"	729	725	3.49
31	A"	314	312	37.23
32	A"	226	225	3.91
33	A"	133	133	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.309	0.000
C2	0.000	0.749	0.000
C3	-0.054	-0.788	0.000
N4	-1.387	-1.401	0.000
H5	1.433	2.417	0.000
H6	1.991	0.971	0.894
H7	1.991	0.971	-0.894
H8	-0.555	1.127	0.889
H9	-0.555	1.127	-0.889
H10	0.499	-1.174	-0.887
H11	0.499	-1.174	0.887
H12	-1.911	-1.038	-0.813
H13	-1.911	-1.038	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5310	2.5658	3.9047	1.1085	1.1106	1.1106	2.1782	2.1782	2.7940	2.7940	4.1588	4.1588
C2	1.5310		1.5381	2.5582	2.1993	2.1936	2.1936	1.1142	1.1142	2.1754	2.1754	2.7397	2.7397
C3	2.5658	1.5381		1.4672	3.5334	2.8413	2.8413	2.1702	2.1702	1.1136	1.1136	2.0424	2.0424
N4	3.9047	2.5582	1.4672		4.7464	4.2228	4.2228	2.8055	2.8055	2.0961	2.0961	1.0325	1.0325
H5	1.1085	2.1993	3.5334	4.7464		1.7894	1.7894	2.5316	2.5316	3.8149	3.8149	4.8768	4.8768
H6	1.1106	2.1936	2.8413	4.2228	1.7894		1.7877	2.5509	3.1122	3.1615	2.6125	4.7086	4.3892
H7	1.1106	2.1936	2.8413	4.2228	1.7894	1.7877		3.1122	2.5509	2.6125	3.1615	4.3892	4.7086
H8	2.1782	1.1142	2.1702	2.8055	2.5316	2.5509	3.1122		1.7780	3.0915	2.5307	3.0696	2.5557
H9	2.1782	1.1142	2.1702	2.8055	2.5316	3.1122	2.5509	1.7780		2.5307	3.0915	2.5557	3.0696
H10	2.7940	2.1754	1.1136	2.0961	3.8149	3.1615	2.6125	3.0915	2.5307		1.7732	2.4144	2.9516
H11	2.7940	2.1754	1.1136	2.0961	3.8149	2.6125	3.1615	2.5307	3.0915	1.7732		2.9516	2.4144
H12	4.1588	2.7397	2.0424	1.0325	4.8768	4.7086	4.3892	3.0696	2.5557	2.4144	2.9516		1.6256
H13	4.1588	2.7397	2.0424	1.0325	4.8768	4.3892	4.7086	2.5557	3.0696	2.9516	2.4144	1.6256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.438	C1	C2	H8	109.866
C1	C2	H9	109.866	C2	C1	H5	111.867
C2	C1	H6	111.289	C2	C1	H7	111.289
C2	C3	N4	116.669	C2	C3	H10	109.195
C2	C3	H11	109.195	C3	C2	H8	108.761
C3	C2	H9	108.761	C3	N4	H12	108.330
C3	N4	H13	108.330	N4	C3	H10	107.839
N4	C3	H11	107.839	H5	C1	H6	107.486
H5	C1	H7	107.486	H6	C1	H7	107.192
H8	C2	H9	105.862	H10	C3	H11	105.530
H12	N4	H13	103.854

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

using model chemistry: PBEPBEultrafine/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
	-0.258	1.227	0.000	1.253
CHELPG
AIM
ESP

	x	y	z
x	7.140	0.633	0.000
y	0.633	6.604	0.000
z	0.000	0.000	6.110

<r²>	113.907
(<r²>)^1/2	10.673

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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