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	hartrees
Energy at 0K	-229.516260
Energy at 298.15K	-229.528650
HF Energy	-229.516260
Nuclear repulsion energy	194.023100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3407	0.75
2	A	3452	3395	1.24
3	A	3366	3310	9.11
4	A	3365	3309	1.63
5	A	3066	3016	26.20
6	A	3050	3000	30.14
7	A	3025	2975	27.79
8	A	2980	2931	33.86
9	A	2972	2923	29.52
10	A	2828	2781	93.05
11	A	1648	1621	1.09
12	A	1636	1609	55.62
13	A	1484	1459	3.08
14	A	1471	1447	4.87
15	A	1450	1426	0.70
16	A	1388	1365	6.18
17	A	1379	1356	8.70
18	A	1372	1349	1.89
19	A	1348	1325	12.85
20	A	1313	1291	11.71
21	A	1245	1224	1.62
22	A	1185	1165	4.65
23	A	1146	1127	3.44
24	A	1097	1079	7.31
25	A	1033	1016	13.06
26	A	1007	990	1.56
27	A	943	928	18.53
28	A	902	887	126.40
29	A	876	862	74.20
30	A	829	815	79.93
31	A	788	775	45.74
32	A	483	475	5.11
33	A	463	455	25.00
34	A	373	367	50.88
35	A	357	351	1.44
36	A	254	249	13.76
37	A	242	238	33.46
38	A	222	218	23.47
39	A	115	113	5.81

Atom	x (Å)	y (Å)	z (Å)
N1	0.479	1.390	-0.218
H2	-0.306	1.926	0.165
H3	1.333	1.883	0.059
N4	-2.062	-0.136	0.027
H5	-2.147	0.754	-0.470
H6	-2.208	0.043	1.025
C7	-0.746	-0.732	-0.214
H8	-0.745	-1.755	0.206
H9	-0.621	-0.828	-1.307
C10	1.780	-0.676	-0.032
H11	1.787	-1.715	0.339
H12	1.901	-0.692	-1.128
H13	2.656	-0.161	0.401
C14	0.474	0.032	0.344
H15	0.385	0.026	1.458

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0245	1.0243	2.9738	2.7138	3.2528	2.4504	3.4018	2.7045	2.4491	3.4149	2.6812	2.7438	1.4700	2.1626
H2	1.0245		1.6431	2.7112	2.2726	2.8109	2.7203	3.7072	3.1379	3.3409	4.2027	3.6605	3.6309	2.0558	2.3993
H3	1.0243	1.6431		3.9498	3.6968	4.1059	3.3521	4.1926	3.6100	2.5995	3.6371	2.8924	2.4584	2.0608	2.5102
N4	2.9738	2.7112	3.9498		1.0234	1.0243	1.4640	2.0946	2.0820	3.8802	4.1711	4.1652	4.7327	2.5604	2.8391
H5	2.7138	2.2726	3.6968	1.0234		1.6565	2.0587	2.9534	2.3526	4.2031	4.7147	4.3496	4.9669	2.8380	3.2651
H6	3.2528	2.8109	4.1059	1.0243	1.6565		2.0672	2.4589	2.9526	4.1885	4.4181	4.6974	4.9087	2.7670	2.6296
C7	2.4504	2.7203	3.3521	1.4640	2.0587	2.0672		1.1062	1.1047	2.5339	2.7726	2.8012	3.5046	1.5436	2.1564
H8	3.4018	3.7072	4.1926	2.0946	2.9534	2.4589	1.1062		1.7795	2.7567	2.5354	3.1485	3.7617	2.1675	2.4533
H9	2.7045	3.1379	3.6100	2.0820	2.3526	2.9526	1.1047	1.7795		2.7233	3.0488	2.5321	3.7553	2.1594	3.0638
C10	2.4491	3.3409	2.5995	3.8802	4.2031	4.1885	2.5339	2.7567	2.7233		1.1030	1.1034	1.1045	1.5330	2.1581
H11	3.4149	4.2027	3.6371	4.1711	4.7147	4.4181	2.7726	2.5354	3.0488	1.1030		1.7923	1.7821	2.1851	2.4990
H12	2.6812	3.6605	2.8924	4.1652	4.3496	4.6974	2.8012	3.1485	2.5321	1.1034	1.7923		1.7862	2.1749	3.0824
H13	2.7438	3.6309	2.4584	4.7327	4.9669	4.9087	3.5046	3.7617	3.7553	1.1045	1.7821	1.7862		2.1919	2.5117
C14	1.4700	2.0558	2.0608	2.5604	2.8380	2.7670	1.5436	2.1675	2.1594	1.5330	2.1851	2.1749	2.1919		1.1172
H15	2.1626	2.3993	2.5102	2.8391	3.2651	2.6296	2.1564	2.4533	3.0638	2.1581	2.4990	3.0824	2.5117	1.1172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.778	N1	C14	C10	109.268
N1	C14	H15	112.703	H2	N1	H3	106.637
H2	N1	C14	109.710	H3	N1	C14	110.129
N4	C7	H8	108.364	N4	C7	H9	107.471
N4	C7	C14	116.681	H5	N4	H6	107.985
H5	N4	C7	110.463	H6	N4	C7	111.121
C7	C14	C10	110.893	C7	C14	H15	107.189
H8	C7	H9	107.200	H8	C7	C14	108.639
H9	C7	C14	108.109	C10	C14	H15	108.011
H11	C10	H12	108.654	H11	C10	H13	107.667
H11	C10	C14	110.928	H12	C10	H13	108.002
H12	C10	C14	110.102	H13	C10	C14	111.381

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)

using model chemistry: PBEPBEultrafine/6-31G*

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	N	-0.696
2	H	0.279
3	H	0.296
4	N	-0.695
5	H	0.301
6	H	0.290
7	C	-0.168
8	H	0.147
9	H	0.161
10	C	-0.485
11	H	0.158
12	H	0.171
13	H	0.150
14	C	-0.016
15	H	0.109

	x	y	z	Total
	0.964	1.188	1.736	2.314
CHELPG
AIM
ESP

	x	y	z
x	8.036	-0.221	-0.106
y	-0.221	7.384	-0.070
z	-0.106	-0.070	6.369

<r²>	144.760
(<r²>)^1/2	12.032

All results from a given calculation for C3H10N2 (1,2-Diaminopropane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)