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	hartrees
Energy at 0K	-174.449595
Energy at 298.15K	-174.459873
HF Energy	-174.449595
Nuclear repulsion energy	130.730169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3361	4.18
2	A'	3043	2997	40.37
3	A'	2973	2928	62.23
4	A'	2965	2919	45.29
5	A'	2952	2907	12.21
6	A'	1631	1606	19.33
7	A'	1479	1456	4.58
8	A'	1465	1442	0.62
9	A'	1452	1430	0.00
10	A'	1380	1359	3.72
11	A'	1363	1342	3.74
12	A'	1301	1281	6.21
13	A'	1112	1095	2.34
14	A'	1052	1036	12.82
15	A'	1004	988	0.45
16	A'	891	877	80.88
17	A'	810	798	94.55
18	A'	437	430	2.72
19	A'	261	257	3.77
20	A"	3493	3439	0.00
21	A"	3036	2989	70.69
22	A"	3006	2960	37.07
23	A"	2977	2931	1.80
24	A"	1470	1448	6.49
25	A"	1362	1341	0.22
26	A"	1301	1281	0.66
27	A"	1218	1199	0.01
28	A"	1017	1002	0.03
29	A"	844	831	0.96
30	A"	730	719	2.03
31	A"	269	265	34.74
32	A"	214	210	6.59
33	A"	121	119	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.430	1.298	0.000
C2	0.000	0.752	0.000
C3	0.052	-0.781	0.000
N4	1.390	-1.387	0.000
H5	-1.443	2.393	0.000
H6	-1.981	0.957	0.884
H7	-1.981	0.957	-0.884
H8	0.543	1.126	0.879
H9	0.543	1.126	-0.879
H10	-0.486	-1.162	0.878
H11	-0.486	-1.162	-0.878
H12	1.915	-1.071	-0.813
H13	1.915	-1.071	0.813

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5307	2.5535	3.8942	1.0947	1.0961	1.0961	2.1667	2.1667	2.7772	2.7772	4.1785	4.1785
C2	1.5307		1.5345	2.5516	2.1847	2.1794	2.1794	1.0988	1.0988	2.1615	2.1615	2.7660	2.7660
C3	2.5535	1.5345		1.4691	3.5084	2.8177	2.8177	2.1567	2.1567	1.0978	1.0978	2.0526	2.0526
N4	3.8942	2.5516	1.4691		4.7239	4.2009	4.2009	2.7941	2.7941	2.0840	2.0840	1.0173	1.0173
H5	1.0947	2.1847	3.5084	4.7239		1.7694	1.7694	2.5142	2.5142	3.7844	3.7844	4.8920	4.8920
H6	1.0961	2.1794	2.8177	4.2009	1.7694		1.7681	2.5297	3.0837	2.5938	3.1354	4.7088	4.3930
H7	1.0961	2.1794	2.8177	4.2009	1.7694	1.7681		3.0837	2.5297	3.1354	2.5938	4.3930	4.7088
H8	2.1667	1.0988	2.1567	2.7941	2.5142	2.5297	3.0837		1.7588	2.5088	3.0628	3.0939	2.5910
H9	2.1667	1.0988	2.1567	2.7941	2.5142	3.0837	2.5297	1.7588		3.0628	2.5088	2.5910	3.0939
H10	2.7772	2.1615	1.0978	2.0840	3.7844	2.5938	3.1354	2.5088	3.0628		1.7550	2.9376	2.4036
H11	2.7772	2.1615	1.0978	2.0840	3.7844	3.1354	2.5938	3.0628	2.5088	1.7550		2.4036	2.9376
H12	4.1785	2.7660	2.0526	1.0173	4.8920	4.7088	4.3930	3.0939	2.5910	2.9376	2.4036		1.6252
H13	4.1785	2.7660	2.0526	1.0173	4.8920	4.3930	4.7088	2.5910	3.0939	2.4036	2.9376	1.6252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.827	C1	C2	H8	109.890
C1	C2	H9	109.890	C2	C1	H5	111.568
C2	C1	H6	111.051	C2	C1	H7	111.051
C2	C3	N4	116.298	C2	C3	H10	109.278
C2	C3	H11	109.278	C3	C2	H8	108.844
C3	C2	H9	108.844	C3	N4	H12	109.957
C3	N4	H13	109.957	N4	C3	H10	107.685
N4	C3	H11	107.685	H5	C1	H6	107.739
H5	C1	H7	107.739	H6	C1	H7	107.513
H8	C2	H9	106.329	H10	C3	H11	106.139
H12	N4	H13	106.030

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

using model chemistry: B97D3/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	-0.572
2	C	-0.011
3	C	0.145
4	N	-0.467
5	H	0.104
6	H	0.152
7	H	0.152
8	H	0.096
9	H	0.096
10	H	0.126
11	H	0.126
12	H	0.026
13	H	0.026

	x	y	z	Total
	0.086	1.359	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	8.408	0.800	0.000
y	0.800	8.220	0.000
z	0.000	0.000	6.933

<r²>	113.711
(<r²>)^1/2	10.664

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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