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	hartrees
Energy at 0K	-173.555976
Energy at 298.15K	-173.566183
HF Energy	-173.555976
Nuclear repulsion energy	131.515758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3371	1.62
2	A'	3065	3031	18.82
3	A'	2969	2935	34.85
4	A'	2957	2923	54.84
5	A'	2946	2913	1.69
6	A'	1568	1550	25.58
7	A'	1410	1394	10.16
8	A'	1392	1376	1.59
9	A'	1385	1369	0.05
10	A'	1326	1311	2.24
11	A'	1316	1301	13.40
12	A'	1240	1226	1.02
13	A'	1132	1119	15.34
14	A'	1099	1087	6.09
15	A'	1055	1043	0.07
16	A'	871	861	28.51
17	A'	766	757	157.07
18	A'	440	435	5.82
19	A'	254	251	5.29
20	A"	3497	3457	2.47
21	A"	3046	3012	31.28
22	A"	3008	2974	32.81
23	A"	2982	2948	0.30
24	A"	1397	1381	10.78
25	A"	1313	1298	0.17
26	A"	1248	1234	0.66
27	A"	1172	1159	0.03
28	A"	980	969	0.06
29	A"	813	804	0.94
30	A"	711	703	3.70
31	A"	262	259	31.94
32	A"	208	206	11.23
33	A"	128	126	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.420	1.266	0.000
C2	0.000	0.749	0.000
C3	-0.059	-0.765	0.000
N4	-1.376	-1.360	0.000
H5	1.463	2.371	0.000
H6	1.973	0.909	0.892
H7	1.973	0.909	-0.892
H8	-0.550	1.129	0.888
H9	-0.550	1.129	-0.888
H10	0.494	-1.150	-0.884
H11	0.494	-1.150	0.884
H12	-1.913	-1.062	-0.823
H13	-1.913	-1.062	0.823

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5111	2.5125	3.8356	1.1060	1.1085	1.1085	2.1653	2.1653	2.7343	2.7343	4.1478	4.1478
C2	1.5111		1.5152	2.5179	2.1844	2.1709	2.1709	1.1115	1.1115	2.1525	2.1525	2.7598	2.7598
C3	2.5125	1.5152		1.4451	3.4861	2.7798	2.7798	2.1485	2.1485	1.1118	1.1118	2.0497	2.0497
N4	3.8356	2.5179	1.4451		4.6882	4.1422	4.1422	2.7681	2.7681	2.0795	2.0795	1.0265	1.0265
H5	1.1060	2.1844	3.4861	4.6882		1.7870	1.7870	2.5268	2.5268	3.7577	3.7577	4.8847	4.8847
H6	1.1085	2.1709	2.7798	4.1422	1.7870		1.7845	2.5323	3.0955	3.0954	2.5351	4.6824	4.3573
H7	1.1085	2.1709	2.7798	4.1422	1.7870	1.7845		3.0955	2.5323	2.5351	3.0954	4.3573	4.6824
H8	2.1653	1.1115	2.1485	2.7681	2.5268	2.5323	3.0955		1.7759	3.0700	2.5070	3.0960	2.5809
H9	2.1653	1.1115	2.1485	2.7681	2.5268	3.0955	2.5323	1.7759		2.5070	3.0700	2.5809	3.0960
H10	2.7343	2.1525	1.1118	2.0795	3.7577	3.0954	2.5351	3.0700	2.5070		1.7678	2.4094	2.9522
H11	2.7343	2.1525	1.1118	2.0795	3.7577	2.5351	3.0954	2.5070	3.0700	1.7678		2.9522	2.4094
H12	4.1478	2.7598	2.0497	1.0265	4.8847	4.6824	4.3573	3.0960	2.5809	2.4094	2.9522		1.6465
H13	4.1478	2.7598	2.0497	1.0265	4.8847	4.3573	4.6824	2.5809	3.0960	2.9522	2.4094	1.6465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.243	C1	C2	H8	110.379
C1	C2	H9	110.379	C2	C1	H5	112.236
C2	C1	H6	111.000	C2	C1	H7	111.000
C2	C3	N4	116.527	C2	C3	H10	109.075
C2	C3	H11	109.075	C3	C2	H8	108.788
C3	C2	H9	108.788	C3	N4	H12	110.923
C3	N4	H13	110.923	N4	C3	H10	108.134
N4	C3	H11	108.134	H5	C1	H6	107.593
H5	C1	H7	107.593	H6	C1	H7	107.195
H8	C2	H9	106.053	H10	C3	H11	105.317
H12	N4	H13	106.639

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

using model chemistry: LSDA/aug-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	0.485
2	C	0.917
3	C	0.668
4	N	-0.094
5	H	-0.211
6	H	-0.178
7	H	-0.178
8	H	-0.324
9	H	-0.324
10	H	-0.348
11	H	-0.348
12	H	-0.031
13	H	-0.031

	x	y	z	Total
	-0.137	1.339	0.000	1.346
CHELPG
AIM
ESP

	x	y	z
x	8.603	0.720	0.000
y	0.720	8.337	0.000
z	0.000	0.000	7.123

<r²>	111.920
(<r²>)^1/2	10.579

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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