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	hartrees
Energy at 0K	-174.414002
Energy at 298.15K	-174.424379
HF Energy	-174.144429
Nuclear repulsion energy	131.417206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3367	1.61
2	A'	3117	2991	32.82
3	A'	3048	2925	60.90
4	A'	3043	2920	22.96
5	A'	3029	2906	14.08
6	A'	1666	1599	22.53
7	A'	1524	1462	5.72
8	A'	1510	1449	0.69
9	A'	1498	1438	0.00
10	A'	1422	1365	3.81
11	A'	1408	1351	4.54
12	A'	1338	1283	4.77
13	A'	1145	1099	2.32
14	A'	1098	1053	17.63
15	A'	1040	998	0.56
16	A'	914	877	60.69
17	A'	826	792	118.49
18	A'	448	430	3.05
19	A'	266	256	3.85
20	A"	3589	3443	1.26
21	A"	3109	2983	58.76
22	A"	3083	2958	29.28
23	A"	3054	2930	2.21
24	A"	1516	1455	6.93
25	A"	1396	1339	0.14
26	A"	1335	1281	0.58
27	A"	1253	1202	0.01
28	A"	1040	998	0.04
29	A"	864	829	0.99
30	A"	746	715	1.75
31	A"	265	255	32.39
32	A"	220	211	10.38
33	A"	129	124	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	1.285	0.000
C2	0.000	0.751	0.000
C3	-0.054	-0.775	0.000
N4	-1.386	-1.374	0.000
H5	1.447	2.374	0.000
H6	1.973	0.943	0.880
H7	1.973	0.943	-0.880
H8	-0.537	1.124	0.875
H9	-0.537	1.124	-0.875
H10	0.481	-1.154	-0.873
H11	0.481	-1.154	0.873
H12	-1.911	-1.076	-0.812
H13	-1.911	-1.076	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5242	2.5372	3.8709	1.0885	1.0900	1.0900	2.1564	2.1564	2.7582	2.7582	4.1689	4.1689
C2	1.5242		1.5266	2.5365	2.1740	2.1686	2.1686	1.0925	1.0925	2.1497	2.1497	2.7655	2.7655
C3	2.5372	1.5266		1.4606	3.4876	2.7986	2.7986	2.1461	2.1461	1.0914	1.0914	2.0493	2.0493
N4	3.8709	2.5365	1.4606		4.6973	4.1740	4.1740	2.7796	2.7796	2.0723	2.0723	1.0116	1.0116
H5	1.0885	2.1740	3.4876	4.6973		1.7596	1.7596	2.5022	2.5022	3.7601	3.7601	4.8819	4.8819
H6	1.0900	2.1686	2.7986	4.1740	1.7596		1.7592	2.5161	3.0676	3.1137	2.5738	4.6928	4.3779
H7	1.0900	2.1686	2.7986	4.1740	1.7596	1.7592		3.0676	2.5161	2.5738	3.1137	4.3779	4.6928
H8	2.1564	1.0925	2.1461	2.7796	2.5022	2.5161	3.0676		1.7506	3.0465	2.4951	3.0945	2.5949
H9	2.1564	1.0925	2.1461	2.7796	2.5022	3.0676	2.5161	1.7506		2.4951	3.0465	2.5949	3.0945
H10	2.7582	2.1497	1.0914	2.0723	3.7601	3.1137	2.5738	3.0465	2.4951		1.7456	2.3937	2.9265
H11	2.7582	2.1497	1.0914	2.0723	3.7601	2.5738	3.1137	2.4951	3.0465	1.7456		2.9265	2.3937
H12	4.1689	2.7655	2.0493	1.0116	4.8819	4.6928	4.3779	3.0945	2.5949	2.3937	2.9265		1.6238
H13	4.1689	2.7655	2.0493	1.0116	4.8819	4.3779	4.6928	2.5949	3.0945	2.9265	2.3937	1.6238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.539	C1	C2	H8	109.891
C1	C2	H9	109.891	C2	C1	H5	111.542
C2	C1	H6	111.014	C2	C1	H7	111.014
C2	C3	N4	116.213	C2	C3	H10	109.267
C2	C3	H11	109.267	C3	C2	H8	108.923
C3	C2	H9	108.923	C3	N4	H12	110.659
C3	N4	H13	110.659	N4	C3	H10	107.712
N4	C3	H11	107.712	H5	C1	H6	107.747
H5	C1	H7	107.747	H6	C1	H7	107.602
H8	C2	H9	106.483	H10	C3	H11	106.205
H12	N4	H13	106.755

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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