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	hartrees
Energy at 0K	-229.780410
Energy at 298.15K	-229.792794
HF Energy	-229.780410
Nuclear repulsion energy	194.394162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3469	0.02
2	A	3505	3454	0.37
3	A	3425	3375	3.21
4	A	3423	3373	2.13
5	A	3056	3012	37.14
6	A	3043	2999	38.12
7	A	3024	2980	27.59
8	A	2979	2936	53.76
9	A	2973	2930	20.80
10	A	2844	2803	95.27
11	A	1636	1612	6.71
12	A	1628	1605	57.68
13	A	1476	1455	3.75
14	A	1466	1445	4.85
15	A	1447	1426	0.81
16	A	1384	1364	9.13
17	A	1380	1360	3.01
18	A	1371	1351	2.91
19	A	1345	1326	14.59
20	A	1320	1301	8.74
21	A	1244	1226	1.09
22	A	1182	1165	3.02
23	A	1135	1119	3.01
24	A	1069	1053	13.48
25	A	1034	1019	8.94
26	A	995	981	1.50
27	A	928	915	8.02
28	A	882	869	30.28
29	A	858	845	101.77
30	A	803	791	117.36
31	A	764	753	93.26
32	A	485	478	0.62
33	A	463	456	22.30
34	A	364	359	1.59
35	A	347	342	47.61
36	A	258	254	9.60
37	A	237	233	33.97
38	A	218	215	17.84
39	A	114	112	4.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.501	1.395	-0.220
H2	-0.290	1.930	0.131
H3	1.338	1.881	0.093
N4	-2.064	-0.134	0.035
H5	-2.169	0.746	-0.461
H6	-2.194	0.051	1.028
C7	-0.747	-0.723	-0.221
H8	-0.743	-1.741	0.192
H9	-0.628	-0.812	-1.309
C10	1.768	-0.691	-0.027
H11	1.759	-1.721	0.349
H12	1.892	-0.716	-1.116
H13	2.641	-0.186	0.403
C14	0.472	0.031	0.338
H15	0.378	0.035	1.444

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0176	1.0174	2.9974	2.7581	3.2602	2.4583	3.3981	2.7079	2.4478	3.4070	2.6824	2.7321	1.4733	2.1520
H2	1.0176		1.6294	2.7231	2.2977	2.8216	2.7145	3.6987	3.1153	3.3361	4.1915	3.6497	3.6252	2.0562	2.4000
H3	1.0174	1.6294		3.9550	3.7273	4.0868	3.3511	4.1783	3.6179	2.6109	3.6353	2.9188	2.4630	2.0570	2.4806
N4	2.9974	2.7231	3.9550		1.0162	1.0177	1.4654	2.0866	2.0806	3.8732	4.1510	4.1619	4.7204	2.5603	2.8245
H5	2.7581	2.2977	3.7273	1.0162		1.6440	2.0582	2.9404	2.3494	4.2132	4.7079	4.3656	4.9751	2.8506	3.2590
H6	3.2602	2.8216	4.0868	1.0177	1.6440		2.0620	2.4526	2.9420	4.1669	4.3844	4.6781	4.8816	2.7545	2.6058
C7	2.4583	2.7145	3.3511	1.4654	2.0582	2.0620		1.0985	1.0974	2.5230	2.7568	2.7872	3.4874	1.5395	2.1480
H8	3.3981	3.6987	4.1783	2.0866	2.9404	2.4526	1.0985		1.7679	2.7299	2.5061	3.1148	3.7302	2.1537	2.4449
H9	2.7079	3.1153	3.6179	2.0806	2.3494	2.9420	1.0974	1.7679		2.7200	3.0444	2.5297	3.7434	2.1532	3.0508
C10	2.4478	3.3361	2.6109	3.8732	4.2132	4.1669	2.5230	2.7299	2.7200		1.0960	1.0963	1.0971	1.5278	2.1504
H11	3.4070	4.1915	3.6353	4.1510	4.7079	4.3844	2.7568	2.5061	3.0444	1.0960		1.7810	1.7716	2.1734	2.4876
H12	2.6824	3.6497	2.9188	4.1619	4.3656	4.6781	2.7872	3.1148	2.5297	1.0963	1.7810		1.7752	2.1659	3.0680
H13	2.7321	3.6252	2.4630	4.7204	4.9751	4.8816	3.4874	3.7302	3.7434	1.0971	1.7716	1.7752		2.1807	2.5010
C14	1.4733	2.0562	2.0570	2.5603	2.8506	2.7545	1.5395	2.1537	2.1532	1.5278	2.1734	2.1659	2.1807		1.1096
H15	2.1520	2.4000	2.4806	2.8245	3.2590	2.6058	2.1480	2.4449	3.0508	2.1504	2.4876	3.0680	2.5010	1.1096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.341	N1	C14	C10	109.288
N1	C14	H15	112.083	H2	N1	H3	106.387
H2	N1	C14	109.925	H3	N1	C14	110.007
N4	C7	H8	108.091	N4	C7	H9	107.687
N4	C7	C14	116.843	H5	N4	H6	107.865
H5	N4	C7	110.769	H6	N4	C7	110.998
C7	C14	C10	110.680	C7	C14	H15	107.239
H8	C7	H9	107.239	H8	C7	C14	108.294
H9	C7	C14	108.312	C10	C14	H15	108.197
H11	C10	H12	108.665	H11	C10	H13	107.765
H11	C10	C14	110.782	H12	C10	H13	108.063
H12	C10	C14	110.169	H13	C10	C14	111.298

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

using model chemistry: B97D3/TZVP

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	-0.426
2	H	0.173
3	H	0.193
4	N	-0.401
5	H	0.195
6	H	0.183
7	C	-0.162
8	H	0.104
9	H	0.109
10	C	-0.357
11	H	0.106
12	H	0.117
13	H	0.106
14	C	-0.029
15	H	0.088

	x	y	z	Total
	0.935	1.046	1.670	2.181
CHELPG
AIM
ESP

	x	y	z
x	9.184	-0.172	-0.040
y	-0.172	8.416	-0.028
z	-0.040	-0.028	7.494

<r²>	145.167
(<r²>)^1/2	12.049

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

using model chemistry: B97D3/TZVP

States and conformations

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