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	hartrees
Energy at 0K	-172.254785
Energy at 298.15K	-172.265000
HF Energy	-172.254785
Nuclear repulsion energy	129.413587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3117	13.53
2	A'	3522	3110	1.14
3	A'	3372	2978	8.39
4	A'	3364	2970	0.10
5	A'	3350	2958	2.06
6	A'	1872	1653	5.53
7	A'	1702	1503	3.00
8	A'	1681	1484	0.53
9	A'	1658	1464	0.56
10	A'	1582	1397	0.35
11	A'	1536	1356	1.19
12	A'	1437	1269	13.54
13	A'	1261	1114	7.72
14	A'	1181	1043	1.11
15	A'	1146	1012	4.79
16	A'	1033	912	69.24
17	A'	941	830	23.49
18	A'	449	397	3.63
19	A'	268	237	3.32
20	A"	3716	3281	12.70
21	A"	3524	3112	1.98
22	A"	3486	3078	3.35
23	A"	3471	3065	0.12
24	A"	1692	1494	4.34
25	A"	1518	1340	1.22
26	A"	1434	1266	0.21
27	A"	1363	1203	0.42
28	A"	1126	994	0.26
29	A"	928	819	2.57
30	A"	797	704	6.14
31	A"	319	281	51.42
32	A"	226	199	3.38
33	A"	113	100	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.446	1.296	0.000
C2	0.000	0.760	0.000
C3	-0.044	-0.796	0.000
N4	-1.419	-1.407	0.000
H5	1.455	2.393	0.000
H6	1.988	0.948	0.888
H7	1.988	0.948	-0.888
H8	-0.532	1.137	0.886
H9	-0.532	1.137	-0.886
H10	0.488	-1.173	-0.889
H11	0.488	-1.173	0.889
H12	-1.913	-0.960	-0.821
H13	-1.913	-0.960	0.821

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5425	2.5685	3.9388	1.0972	1.0971	1.0971	2.1739	2.1739	2.7929	2.7929	4.1289	4.1289
C2	1.5425		1.5564	2.5901	2.1873	2.1854	2.1854	1.1008	1.1008	2.1823	2.1823	2.7002	2.7002
C3	2.5685	1.5564		1.5041	3.5238	2.8211	2.8211	2.1823	2.1823	1.1026	1.1026	2.0474	2.0474
N4	3.9388	2.5901	1.5041		4.7644	4.2354	4.2354	2.8368	2.8368	2.1170	2.1170	1.0570	1.0570
H5	1.0972	2.1873	3.5238	4.7644		1.7781	1.7781	2.5123	2.5123	3.7996	3.7996	4.8229	4.8229
H6	1.0971	2.1854	2.8211	4.2354	1.7781		1.7769	2.5271	3.0882	3.1468	2.5968	4.6665	4.3428
H7	1.0971	2.1854	2.8211	4.2354	1.7781	1.7769		3.0882	2.5271	2.5968	3.1468	4.3428	4.6665
H8	2.1739	1.1008	2.1823	2.8368	2.5123	2.5271	3.0882		1.7730	3.0871	2.5254	3.0366	2.5123
H9	2.1739	1.1008	2.1823	2.8368	2.5123	3.0882	2.5271	1.7730		2.5254	3.0871	2.5123	3.0366
H10	2.7929	2.1823	1.1026	2.1170	3.7996	3.1468	2.5968	3.0871	2.5254		1.7780	2.4115	2.9552
H11	2.7929	2.1823	1.1026	2.1170	3.7996	2.5968	3.1468	2.5254	3.0871	1.7780		2.9552	2.4115
H12	4.1289	2.7002	2.0474	1.0570	4.8229	4.6665	4.3428	3.0366	2.5123	2.4115	2.9552		1.6411
H13	4.1289	2.7002	2.0474	1.0570	4.8229	4.3428	4.6665	2.5123	3.0366	2.9552	2.4115	1.6411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.960	C1	C2	H8	109.520
C1	C2	H9	109.520	C2	C1	H5	110.788
C2	C1	H6	110.639	C2	C1	H7	110.639
C2	C3	N4	115.610	C2	C3	H10	109.124
C2	C3	H11	109.124	C3	C2	H8	109.222
C3	C2	H9	109.222	C3	N4	H12	104.797
C3	N4	H13	104.797	N4	C3	H10	107.612
N4	C3	H11	107.612	H5	C1	H6	108.260
H5	C1	H7	108.260	H6	C1	H7	108.160
H8	C2	H9	107.280	H10	C3	H11	107.463
H12	N4	H13	101.837

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

using model chemistry: B1B95/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	-0.228
2	C	-0.145
3	C	-0.076
4	N	-0.373
5	H	0.077
6	H	0.076
7	H	0.076
8	H	0.068
9	H	0.068
10	H	0.078
11	H	0.078
12	H	0.150
13	H	0.150

	x	y	z	Total
	-0.018	1.727	0.000	1.727
CHELPG
AIM
ESP

	x	y	z
x	3.434	0.262	0.000
y	0.262	2.811	0.000
z	0.000	0.000	3.072

<r²>	113.483
(<r²>)^1/2	10.653

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

using model chemistry: B1B95/STO-3G

States and conformations

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