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	hartrees
Energy at 0K	-174.384942
Energy at 298.15K	-174.395332
HF Energy	-174.384942
Nuclear repulsion energy	130.240407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3330	5.49
2	A'	3056	3030	39.67
3	A'	2973	2948	46.76
4	A'	2960	2934	70.76
5	A'	2950	2925	14.21
6	A'	1626	1613	12.86
7	A'	1457	1444	2.23
8	A'	1442	1429	0.93
9	A'	1431	1418	0.15
10	A'	1367	1356	1.82
11	A'	1361	1350	4.85
12	A'	1290	1279	16.92
13	A'	1124	1114	5.83
14	A'	1068	1059	10.50
15	A'	1021	1013	0.91
16	A'	921	913	133.22
17	A'	844	837	35.69
18	A'	442	438	2.15
19	A'	263	261	3.03
20	A"	3437	3408	2.26
21	A"	3048	3022	62.40
22	A"	3009	2983	54.86
23	A"	2981	2955	1.79
24	A"	1446	1433	5.49
25	A"	1365	1353	0.58
26	A"	1292	1281	0.82
27	A"	1210	1200	0.04
28	A"	1020	1012	0.02
29	A"	847	840	1.36
30	A"	740	734	2.58
31	A"	319	316	37.61
32	A"	228	226	2.94
33	A"	127	125	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.429	1.304	0.000
C2	0.000	0.749	0.000
C3	-0.053	-0.789	0.000
N4	-1.392	-1.395	0.000
H5	1.440	2.408	0.000
H6	1.989	0.963	0.891
H7	1.989	0.963	-0.891
H8	-0.551	1.126	0.887
H9	-0.551	1.126	-0.887
H10	0.494	-1.173	-0.885
H11	0.494	-1.173	0.885
H12	-1.910	-1.030	-0.809
H13	-1.910	-1.030	0.809

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5328	2.5640	3.9037	1.1050	1.1068	1.1068	2.1771	2.1771	2.7909	2.7909	4.1529	4.1529
C2	1.5328		1.5388	2.5564	2.1969	2.1905	2.1905	1.1101	1.1101	2.1730	2.1730	2.7325	2.7325
C3	2.5640	1.5388		1.4694	3.5286	2.8344	2.8344	2.1681	2.1681	1.1091	1.1091	2.0396	2.0396
N4	3.9037	2.5564	1.4694		4.7419	4.2172	4.2172	2.8017	2.8017	2.0949	2.0949	1.0282	1.0282
H5	1.1050	2.1969	3.5286	4.7419		1.7853	1.7853	2.5291	2.5291	3.8083	3.8083	4.8679	4.8679
H6	1.1068	2.1905	2.8344	4.2172	1.7853		1.7830	2.5460	3.1055	3.1545	2.6069	4.6974	4.3795
H7	1.1068	2.1905	2.8344	4.2172	1.7853	1.7830		3.1055	2.5460	2.6069	3.1545	4.3795	4.6974
H8	2.1771	1.1101	2.1681	2.8017	2.5291	2.5460	3.1055		1.7736	3.0849	2.5255	3.0610	2.5493
H9	2.1771	1.1101	2.1681	2.8017	2.5291	3.1055	2.5460	1.7736		2.5255	3.0849	2.5493	3.0610
H10	2.7909	2.1730	1.1091	2.0949	3.8083	3.1545	2.6069	3.0849	2.5255		1.7696	2.4095	2.9444
H11	2.7909	2.1730	1.1091	2.0949	3.8083	2.6069	3.1545	2.5255	3.0849	1.7696		2.9444	2.4095
H12	4.1529	2.7325	2.0396	1.0282	4.8679	4.6974	4.3795	3.0610	2.5493	2.4095	2.9444		1.6186
H13	4.1529	2.7325	2.0396	1.0282	4.8679	4.3795	4.6974	2.5493	3.0610	2.9444	2.4095	1.6186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.179	C1	C2	H8	109.892
C1	C2	H9	109.892	C2	C1	H5	111.767
C2	C1	H6	111.140	C2	C1	H7	111.140
C2	C3	N4	116.363	C2	C3	H10	109.218
C2	C3	H11	109.218	C3	C2	H8	108.788
C3	C2	H9	108.788	C3	N4	H12	108.198
C3	N4	H13	108.198	N4	C3	H10	107.850
N4	C3	H11	107.850	H5	C1	H6	107.638
H5	C1	H7	107.638	H6	C1	H7	107.311
H8	C2	H9	106.043	H10	C3	H11	105.829
H12	N4	H13	103.833

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

using model chemistry: B97D3/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	-0.018
2	C	-0.059
3	C	0.041
4	N	-0.172
5	H	0.013
6	H	0.018
7	H	0.018
8	H	0.000
9	H	0.000
10	H	0.013
11	H	0.013
12	H	0.066
13	H	0.066

	x	y	z	Total
	-0.225	1.239	0.000	1.260
CHELPG
AIM
ESP

	x	y	z
x	7.062	0.620	0.000
y	0.620	6.525	0.000
z	0.000	0.000	6.045

<r²>	113.676
(<r²>)^1/2	10.662

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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