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	hartrees
Energy at 0K	-173.997803
Energy at 298.15K	-174.008280
HF Energy	-173.298027
Nuclear repulsion energy	130.319534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3450	3308
2	A'	3131	3003
3	A'	3042	2918
4	A'	3035	2910
5	A'	3023	2899
6	A'	1660	1592
7	A'	1499	1438
8	A'	1487	1426
9	A'	1475	1415
10	A'	1411	1354
11	A'	1402	1344
12	A'	1318	1264
13	A'	1160	1112
14	A'	1111	1066
15	A'	1059	1015
16	A'	965	925
17	A'	874	838
18	A'	448	430
19	A'	263	252
20	A"	3532	3388
21	A"	3123	2995
22	A"	3088	2961
23	A"	3061	2935
24	A"	1490	1429
25	A"	1396	1339
26	A"	1317	1263
27	A"	1241	1190
28	A"	1036	994
29	A"	858	823
30	A"	744	714
31	A"	317	304
32	A"	235	226
33	A"	134	129

Atom	x (Å)	y (Å)	z (Å)
C1	1.434	1.295	0.000
C2	0.000	0.747	0.000
C3	-0.053	-0.790	0.000
N4	-1.398	-1.386	0.000
H5	1.445	2.400	0.000
H6	1.988	0.950	0.893
H7	1.988	0.950	-0.893
H8	-0.547	1.125	0.889
H9	-0.547	1.125	-0.889
H10	0.491	-1.174	-0.886
H11	0.491	-1.174	0.886
H12	-1.906	-1.007	-0.808
H13	-1.906	-1.007	0.808

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5350	2.5605	3.9000	1.1049	1.1067	1.1067	2.1779	2.1779	2.7879	2.7879	4.1359	4.1359
C2	1.5350		1.5375	2.5505	2.1960	2.1894	2.1894	1.1099	1.1099	2.1718	2.1718	2.7131	2.7131
C3	2.5605	1.5375		1.4718	3.5241	2.8269	2.8269	2.1676	2.1676	1.1086	1.1086	2.0333	2.0333
N4	3.9000	2.5505	1.4718		4.7352	4.2102	4.2102	2.7960	2.7960	2.0974	2.0974	1.0270	1.0270
H5	1.1049	2.1960	3.5241	4.7352		1.7875	1.7875	2.5274	2.5274	3.8042	3.8042	4.8468	4.8468
H6	1.1067	2.1894	2.8269	4.2102	1.7875		1.7864	2.5418	3.1041	3.1499	2.5991	4.6787	4.3593
H7	1.1067	2.1894	2.8269	4.2102	1.7875	1.7864		3.1041	2.5418	2.5991	3.1499	4.3593	4.6787
H8	2.1779	1.1099	2.1676	2.7960	2.5274	2.5418	3.1041		1.7771	3.0842	2.5223	3.0443	2.5289
H9	2.1779	1.1099	2.1676	2.7960	2.5274	3.1041	2.5418	1.7771		2.5223	3.0842	2.5289	3.0443
H10	2.7879	2.1718	1.1086	2.0974	3.8042	3.1499	2.5991	3.0842	2.5223		1.7727	2.4039	2.9400
H11	2.7879	2.1718	1.1086	2.0974	3.8042	2.5991	3.1499	2.5223	3.0842	1.7727		2.9400	2.4039
H12	4.1359	2.7131	2.0333	1.0270	4.8468	4.6787	4.3593	3.0443	2.5289	2.4039	2.9400		1.6163
H13	4.1359	2.7131	2.0333	1.0270	4.8468	4.3593	4.6787	2.5289	3.0443	2.9400	2.4039	1.6163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.896	C1	C2	H8	109.817
C1	C2	H9	109.817	C2	C1	H5	111.541
C2	C1	H6	110.906	C2	C1	H7	110.906
C2	C3	N4	115.875	C2	C3	H10	109.254
C2	C3	H11	109.254	C3	C2	H8	108.857
C3	C2	H9	108.857	C3	N4	H12	107.590
C3	N4	H13	107.590	N4	C3	H10	107.922
N4	C3	H11	107.922	H5	C1	H6	107.848
H5	C1	H7	107.848	H6	C1	H7	107.629
H8	C2	H9	106.378	H10	C3	H11	106.176
H12	N4	H13	103.791

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

using model chemistry: QCISD(T)=FULL/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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All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

States and conformations

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