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	hartrees
Energy at 0K	-173.358386
Energy at 298.15K	-173.369019
HF Energy	-173.358386
Nuclear repulsion energy	131.850995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3374	0.60
2	A'	3215	2915	57.21
3	A'	3162	2866	74.91
4	A'	3152	2857	13.88
5	A'	3138	2844	39.33
6	A'	1794	1626	27.82
7	A'	1629	1476	4.41
8	A'	1615	1464	1.34
9	A'	1605	1455	0.13
10	A'	1537	1393	0.40
11	A'	1531	1387	8.27
12	A'	1442	1307	9.52
13	A'	1223	1108	4.49
14	A'	1165	1056	27.04
15	A'	1090	988	0.96
16	A'	979	887	96.40
17	A'	894	810	107.92
18	A'	475	431	2.59
19	A'	288	261	3.68
20	A"	3800	3444	1.23
21	A"	3212	2911	124.87
22	A"	3192	2893	15.14
23	A"	3156	2860	6.13
24	A"	1615	1464	6.11
25	A"	1497	1357	0.02
26	A"	1429	1295	0.34
27	A"	1345	1219	0.01
28	A"	1107	1003	0.08
29	A"	924	837	0.87
30	A"	797	722	1.30
31	A"	289	262	38.96
32	A"	244	221	8.17
33	A"	141	127	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.423	1.282	0.000
C2	0.000	0.742	0.000
C3	0.051	-0.781	0.000
N4	1.384	-1.362	0.000
H5	-1.431	2.365	0.000
H6	-1.969	0.948	0.875
H7	-1.969	0.948	-0.875
H8	0.533	1.117	0.870
H9	0.533	1.117	-0.870
H10	-0.477	-1.160	0.868
H11	-0.477	-1.160	-0.868
H12	1.899	-1.055	-0.799
H13	1.899	-1.055	0.799

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5221	2.5357	3.8562	1.0827	1.0843	1.0843	2.1471	2.1471	2.7595	2.7595	4.1399	4.1399
C2	1.5221		1.5238	2.5183	2.1634	2.1645	2.1645	1.0867	1.0867	2.1448	2.1448	2.7340	2.7340
C3	2.5357	1.5238		1.4537	3.4774	2.7993	2.7993	2.1420	2.1420	1.0845	1.0845	2.0318	2.0318
N4	3.8562	2.5183	1.4537		4.6702	4.1645	4.1645	2.7609	2.7609	2.0630	2.0630	0.9989	0.9989
H5	1.0827	2.1634	3.4774	4.6702		1.7502	1.7502	2.4843	2.4843	3.7538	3.7538	4.8397	4.8397
H6	1.0843	2.1645	2.7993	4.1645	1.7502		1.7505	2.5074	3.0550	2.5830	3.1161	4.6666	4.3567
H7	1.0843	2.1645	2.7993	4.1645	1.7502	1.7505		3.0550	2.5074	3.1161	2.5830	4.3567	4.6666
H8	2.1471	1.0867	2.1420	2.7609	2.4843	2.5074	3.0550		1.7402	2.4905	3.0370	3.0605	2.5665
H9	2.1471	1.0867	2.1420	2.7609	2.4843	3.0550	2.5074	1.7402		3.0370	2.4905	2.5665	3.0605
H10	2.7595	2.1448	1.0845	2.0630	3.7538	2.5830	3.1161	2.4905	3.0370		1.7357	2.9042	2.3794
H11	2.7595	2.1448	1.0845	2.0630	3.7538	3.1161	2.5830	3.0370	2.4905	1.7357		2.3794	2.9042
H12	4.1399	2.7340	2.0318	0.9989	4.8397	4.6666	4.3567	3.0605	2.5665	2.9042	2.3794		1.5975
H13	4.1399	2.7340	2.0318	0.9989	4.8397	4.3567	4.6666	2.5665	3.0605	2.3794	2.9042	1.5975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.714	C1	C2	H8	109.648
C1	C2	H9	109.648	C2	C1	H5	111.188
C2	C1	H6	111.177	C2	C1	H7	111.177
C2	C3	N4	115.488	C2	C3	H10	109.473
C2	C3	H11	109.473	C3	C2	H8	109.124
C3	C2	H9	109.124	C3	N4	H12	110.499
C3	N4	H13	110.499	N4	C3	H10	107.850
N4	C3	H11	107.850	H5	C1	H6	107.737
H5	C1	H7	107.737	H6	C1	H7	107.651
H8	C2	H9	106.381	H10	C3	H11	106.303
H12	N4	H13	106.192

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

using model chemistry: HF/Def2TZVPP

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	-0.184
2	C	-0.027
3	C	0.095
4	N	-0.391
5	H	0.061
6	H	0.048
7	H	0.048
8	H	0.015
9	H	0.015
10	H	0.034
11	H	0.034
12	H	0.126
13	H	0.126

	x	y	z	Total
	0.165	1.370	0.000	1.380
CHELPG
AIM
ESP

	x	y	z
x	6.994	-0.578	0.000
y	-0.578	6.649	0.000
z	0.000	0.000	6.076

<r²>	112.124
(<r²>)^1/2	10.589

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

using model chemistry: HF/Def2TZVPP

States and conformations

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