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	hartrees
Energy at 0K	-174.403475
Energy at 298.15K	-174.413752
HF Energy	-174.403475
Nuclear repulsion energy	130.282296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3398	5.32
2	A'	3052	3052	43.79
3	A'	2973	2973	85.18
4	A'	2968	2968	28.56
5	A'	2957	2957	15.37
6	A'	1616	1616	18.38
7	A'	1457	1457	3.93
8	A'	1443	1443	0.90
9	A'	1435	1435	0.06
10	A'	1361	1361	3.93
11	A'	1352	1352	3.90
12	A'	1282	1282	6.62
13	A'	1108	1108	2.46
14	A'	1061	1061	15.28
15	A'	1013	1013	0.27
16	A'	890	890	76.48
17	A'	814	814	88.52
18	A'	439	439	2.85
19	A'	265	265	3.85
20	A"	3482	3482	0.14
21	A"	3045	3045	77.22
22	A"	3017	3017	40.07
23	A"	2989	2989	1.95
24	A"	1448	1448	6.25
25	A"	1353	1353	0.23
26	A"	1287	1287	0.69
27	A"	1206	1206	0.01
28	A"	1011	1011	0.04
29	A"	841	841	0.84
30	A"	727	727	1.79
31	A"	270	270	34.81
32	A"	215	215	6.64
33	A"	118	118	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.434	1.299	0.000
C2	0.000	0.754	0.000
C3	-0.053	-0.784	0.000
N4	-1.394	-1.390	0.000
H5	1.447	2.402	0.000
H6	1.989	0.956	0.891
H7	1.989	0.956	-0.891
H8	-0.545	1.130	0.886
H9	-0.545	1.130	-0.886
H10	0.488	-1.168	-0.884
H11	0.488	-1.168	0.884
H12	-1.920	-1.063	-0.814
H13	-1.920	-1.063	0.814

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5346	2.5598	3.9027	1.1023	1.1037	1.1037	2.1754	2.1754	2.7866	2.7866	4.1825	4.1825
C2	1.5346		1.5387	2.5569	2.1932	2.1883	2.1883	1.1061	1.1061	2.1709	2.1709	2.7656	2.7656
C3	2.5598	1.5387		1.4716	3.5212	2.8265	2.8265	2.1657	2.1657	1.1052	1.1052	2.0557	2.0557
N4	3.9027	2.5569	1.4716		4.7378	4.2117	4.2117	2.8024	2.8024	2.0912	2.0912	1.0225	1.0225
H5	1.1023	2.1932	3.5212	4.7378		1.7820	1.7820	2.5243	2.5243	3.8005	3.8005	4.8993	4.8993
H6	1.1037	2.1883	2.8265	4.2117	1.7820		1.7812	2.5399	3.0994	3.1485	2.6007	4.7178	4.3998
H7	1.1037	2.1883	2.8265	4.2117	1.7820	1.7812		3.0994	2.5399	2.6007	3.1485	4.3998	4.7178
H8	2.1754	1.1061	2.1657	2.8024	2.5243	2.5399	3.0994		1.7715	3.0790	2.5195	3.0962	2.5890
H9	2.1754	1.1061	2.1657	2.8024	2.5243	3.0994	2.5399	1.7715		2.5195	3.0790	2.5890	3.0962
H10	2.7866	2.1709	1.1052	2.0912	3.8005	3.1485	2.6007	3.0790	2.5195		1.7682	2.4111	2.9482
H11	2.7866	2.1709	1.1052	2.0912	3.8005	2.6007	3.1485	2.5195	3.0790	1.7682		2.9482	2.4111
H12	4.1825	2.7656	2.0557	1.0225	4.8993	4.7178	4.3998	3.0962	2.5890	2.4111	2.9482		1.6279
H13	4.1825	2.7656	2.0557	1.0225	4.8993	4.3998	4.7178	2.5890	3.0962	2.9482	2.4111	1.6279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.798	C1	C2	H8	109.871
C1	C2	H9	109.871	C2	C1	H5	111.501
C2	C1	H6	111.024	C2	C1	H7	111.024
C2	C3	N4	116.271	C2	C3	H10	109.288
C2	C3	H11	109.288	C3	C2	H8	108.840
C3	C2	H9	108.840	C3	N4	H12	109.699
C3	N4	H13	109.699	N4	C3	H10	107.641
N4	C3	H11	107.641	H5	C1	H6	107.764
H5	C1	H7	107.764	H6	C1	H7	107.590
H8	C2	H9	106.410	H10	C3	H11	106.246
H12	N4	H13	105.496

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

using model chemistry: B97D3/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	0.584
2	C	0.790
3	C	0.847
4	N	-0.219
5	H	-0.229
6	H	-0.190
7	H	-0.190
8	H	-0.312
9	H	-0.312
10	H	-0.336
11	H	-0.336
12	H	-0.048
13	H	-0.048

	x	y	z	Total
	-0.066	1.383	0.000	1.384
CHELPG
AIM
ESP

	x	y	z
x	8.457	0.800	0.000
y	0.800	8.283	0.000
z	0.000	0.000	6.975

<r²>	114.301
(<r²>)^1/2	10.691

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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