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	hartrees
Energy at 0K	-172.279928
Energy at 298.15K	-172.290042
HF Energy	-172.279928
Nuclear repulsion energy	127.973982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3407	4.20
2	A'	3321	3321	29.12
3	A'	3257	3257	13.41
4	A'	3247	3247	0.22
5	A'	3236	3236	4.18
6	A'	1832	1832	3.57
7	A'	1665	1665	1.75
8	A'	1642	1642	0.49
9	A'	1617	1617	0.44
10	A'	1541	1541	0.13
11	A'	1487	1487	0.51
12	A'	1405	1405	19.45
13	A'	1252	1252	11.05
14	A'	1142	1142	6.00
15	A'	1094	1094	2.65
16	A'	993	993	41.02
17	A'	906	906	16.48
18	A'	439	439	3.20
19	A'	268	268	3.11
20	A"	3510	3510	27.03
21	A"	3410	3410	6.38
22	A"	3371	3371	7.14
23	A"	3354	3354	0.40
24	A"	1656	1656	3.34
25	A"	1492	1492	1.17
26	A"	1404	1404	0.21
27	A"	1332	1332	0.37
28	A"	1104	1104	0.24
29	A"	911	911	2.41
30	A"	781	781	5.15
31	A"	310	310	45.63
32	A"	221	221	3.21
33	A"	106	106	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.460	1.313	0.000
C2	0.000	0.767	0.000
C3	-0.040	-0.805	0.000
N4	-1.437	-1.434	0.000
H5	1.464	2.420	0.000
H6	2.005	0.962	0.896
H7	2.005	0.962	-0.896
H8	-0.538	1.145	0.895
H9	-0.538	1.145	-0.895
H10	0.495	-1.184	-0.898
H11	0.495	-1.184	0.898
H12	-1.921	-0.940	-0.822
H13	-1.921	-0.940	0.822

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5584	2.5949	3.9922	1.1067	1.1065	1.1065	2.1954	2.1954	2.8235	2.8235	4.1448	4.1448
C2	1.5584		1.5719	2.6285	2.2078	2.2053	2.2053	1.1106	1.1106	2.2037	2.2037	2.6979	2.6979
C3	2.5949	1.5719		1.5325	3.5578	2.8478	2.8478	2.2022	2.2022	1.1121	1.1121	2.0572	2.0572
N4	3.9922	2.6285	1.5325		4.8235	4.2893	4.2893	2.8739	2.8739	2.1454	2.1454	1.0742	1.0742
H5	1.1067	2.2078	3.5578	4.8235		1.7946	1.7946	2.5364	2.5364	3.8381	3.8381	4.8392	4.8392
H6	1.1065	2.2053	2.8478	4.2893	1.7946		1.7929	2.5500	3.1163	3.1796	2.6246	4.6892	4.3635
H7	1.1065	2.2053	2.8478	4.2893	1.7946	1.7929		3.1163	2.5500	2.6246	3.1796	4.3635	4.6892
H8	2.1954	1.1106	2.2022	2.8739	2.5364	2.5500	3.1163		1.7898	3.1153	2.5475	3.0342	2.5026
H9	2.1954	1.1106	2.2022	2.8739	2.5364	3.1163	2.5500	1.7898		2.5475	3.1153	2.5026	3.0342
H10	2.8235	2.2037	1.1121	2.1454	3.8381	3.1796	2.6246	3.1153	2.5475		1.7966	2.4292	2.9758
H11	2.8235	2.2037	1.1121	2.1454	3.8381	2.6246	3.1796	2.5475	3.1153	1.7966		2.9758	2.4292
H12	4.1448	2.6979	2.0572	1.0742	4.8392	4.6892	4.3635	3.0342	2.5026	2.4292	2.9758		1.6444
H13	4.1448	2.6979	2.0572	1.0742	4.8392	4.3635	4.6892	2.5026	3.0342	2.9758	2.4292	1.6444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.984	C1	C2	H8	109.540
C1	C2	H9	109.540	C2	C1	H5	110.732
C2	C1	H6	110.540	C2	C1	H7	110.540
C2	C3	N4	115.702	C2	C3	H10	109.180
C2	C3	H11	109.180	C3	C2	H8	109.148
C3	C2	H9	109.148	C3	N4	H12	102.804
C3	N4	H13	102.804	N4	C3	H10	107.370
N4	C3	H11	107.370	H5	C1	H6	108.361
H5	C1	H7	108.361	H6	C1	H7	108.223
H8	C2	H9	107.368	H10	C3	H11	107.758
H12	N4	H13	99.885

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

using model chemistry: B97D3/STO-3G

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	-0.212
2	C	-0.133
3	C	-0.070
4	N	-0.347
5	H	0.072
6	H	0.071
7	H	0.071
8	H	0.063
9	H	0.063
10	H	0.071
11	H	0.071
12	H	0.140
13	H	0.140

	x	y	z	Total
	0.024	1.712	0.000	1.712
CHELPG
AIM
ESP

	x	y	z
x	3.617	0.332	0.000
y	0.332	2.993	0.000
z	0.000	0.000	3.142

<r²>	115.683
(<r²>)^1/2	10.756

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

using model chemistry: B97D3/STO-3G

States and conformations

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