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	hartrees
Energy at 0K	-172.207048
Energy at 298.15K	-172.217089
HF Energy	-172.207048
Nuclear repulsion energy	127.170150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3118	3.78
2	A'	3277	3032	30.69
3	A'	3225	2983	11.19
4	A'	3214	2974	0.72
5	A'	3208	2968	3.15
6	A'	1812	1677	3.49
7	A'	1654	1530	2.03
8	A'	1631	1509	0.52
9	A'	1605	1485	0.53
10	A'	1528	1414	0.16
11	A'	1465	1355	0.32
12	A'	1389	1285	18.02
13	A'	1228	1136	10.83
14	A'	1122	1038	7.82
15	A'	1065	985	2.26
16	A'	966	893	39.82
17	A'	885	819	18.38
18	A'	426	394	3.26
19	A'	260	241	3.06
20	A"	3462	3203	31.14
21	A"	3373	3121	5.58
22	A"	3333	3084	6.11
23	A"	3316	3068	0.64
24	A"	1646	1523	3.56
25	A"	1469	1359	1.20
26	A"	1386	1283	0.19
27	A"	1315	1217	0.39
28	A"	1091	1009	0.21
29	A"	900	833	2.35
30	A"	773	715	5.40
31	A"	305	282	45.20
32	A"	216	200	3.22
33	A"	108	100	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.467	1.331	0.000
C2	0.000	0.772	0.000
C3	-0.038	-0.811	0.000
N4	-1.444	-1.450	0.000
H5	1.461	2.440	0.000
H6	2.017	0.985	0.899
H7	2.017	0.985	-0.899
H8	-0.540	1.150	0.897
H9	-0.540	1.150	-0.897
H10	0.496	-1.192	-0.901
H11	0.496	-1.192	0.901
H12	-1.935	-0.962	-0.827
H13	-1.935	-0.962	0.827

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5694	2.6181	4.0252	1.1089	1.1087	1.1087	2.2051	2.2051	2.8493	2.8493	4.1846	4.1846
C2	1.5694		1.5840	2.6498	2.2170	2.2180	2.2180	1.1130	1.1130	2.2170	2.2170	2.7267	2.7267
C3	2.6181	1.5840		1.5434	3.5803	2.8738	2.8738	2.2144	2.2144	1.1143	1.1143	2.0744	2.0744
N4	4.0252	2.6498	1.5434		4.8545	4.3256	4.3256	2.8952	2.8952	2.1540	2.1540	1.0789	1.0789
H5	1.1089	2.2170	3.5803	4.8545		1.7977	1.7977	2.5436	2.5436	3.8643	3.8643	4.8772	4.8772
H6	1.1087	2.2180	2.8738	4.3256	1.7977		1.7970	2.5615	3.1282	3.2078	2.6558	4.7312	4.4057
H7	1.1087	2.2180	2.8738	4.3256	1.7977	1.7970		3.1282	2.5615	2.6558	3.2078	4.4057	4.7312
H8	2.2051	1.1130	2.2144	2.8952	2.5436	2.5615	3.1282		1.7941	3.1289	2.5610	3.0629	2.5322
H9	2.2051	1.1130	2.2144	2.8952	2.5436	3.1282	2.5615	1.7941		2.5610	3.1289	2.5322	3.0629
H10	2.8493	2.2170	1.1143	2.1540	3.8643	3.2078	2.6558	3.1289	2.5610		1.8012	2.4427	2.9913
H11	2.8493	2.2170	1.1143	2.1540	3.8643	2.6558	3.2078	2.5610	3.1289	1.8012		2.9913	2.4427
H12	4.1846	2.7267	2.0744	1.0789	4.8772	4.7312	4.4057	3.0629	2.5322	2.4427	2.9913		1.6550
H13	4.1846	2.7267	2.0744	1.0789	4.8772	4.4057	4.7312	2.5322	3.0629	2.9913	2.4427	1.6550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.251	C1	C2	H8	109.398
C1	C2	H9	109.398	C2	C1	H5	110.561
C2	C1	H6	110.645	C2	C1	H7	110.645
C2	C3	N4	115.831	C2	C3	H10	109.261
C2	C3	H11	109.261	C3	C2	H8	109.135
C3	C2	H9	109.135	C3	N4	H12	103.137
C3	N4	H13	103.137	N4	C3	H10	107.178
N4	C3	H11	107.178	H5	C1	H6	108.315
H5	C1	H7	108.315	H6	C1	H7	108.274
H8	C2	H9	107.402	H10	C3	H11	107.844
H12	N4	H13	100.162

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

using model chemistry: BLYP/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	-0.134
3	C	-0.073
4	N	-0.341
5	H	0.072
6	H	0.071
7	H	0.071
8	H	0.063
9	H	0.063
10	H	0.072
11	H	0.072
12	H	0.138
13	H	0.138

	x	y	z	Total
	0.013	1.704	0.000	1.704
CHELPG
AIM
ESP

	x	y	z
x	3.711	0.377	0.000
y	0.377	3.070	0.000
z	0.000	0.000	3.187

<r²>	117.180
(<r²>)^1/2	10.825

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

using model chemistry: BLYP/STO-3G

States and conformations

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