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	hartrees
Energy at 0K	-229.789993
Energy at 298.15K	-229.802337
HF Energy	-229.789993
Nuclear repulsion energy	194.477616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3460	0.23
2	A	3503	3449	0.42
3	A	3425	3372	5.80
4	A	3423	3371	0.89
5	A	3052	3005	34.77
6	A	3038	2992	36.21
7	A	3018	2972	26.21
8	A	2976	2930	52.15
9	A	2969	2924	21.21
10	A	2848	2804	85.30
11	A	1627	1602	10.34
12	A	1620	1595	42.52
13	A	1471	1449	3.24
14	A	1462	1439	5.28
15	A	1445	1423	0.67
16	A	1378	1357	9.33
17	A	1375	1354	1.09
18	A	1365	1344	2.82
19	A	1337	1317	14.84
20	A	1316	1295	8.10
21	A	1240	1221	1.14
22	A	1177	1159	1.79
23	A	1133	1115	3.84
24	A	1066	1049	16.69
25	A	1029	1013	7.42
26	A	993	978	1.81
27	A	927	913	6.61
28	A	876	863	27.31
29	A	856	843	87.87
30	A	800	788	101.25
31	A	763	751	74.89
32	A	482	475	0.34
33	A	460	453	18.79
34	A	363	357	1.66
35	A	332	327	41.47
36	A	256	252	11.24
37	A	232	229	27.22
38	A	209	206	11.83
39	A	115	113	3.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.508	1.395	-0.220
H2	-0.275	1.938	0.134
H3	1.349	1.875	0.087
N4	-2.065	-0.133	0.038
H5	-2.168	0.756	-0.442
H6	-2.196	0.038	1.031
C7	-0.748	-0.718	-0.228
H8	-0.743	-1.738	0.176
H9	-0.632	-0.797	-1.315
C10	1.764	-0.696	-0.024
H11	1.749	-1.724	0.355
H12	1.891	-0.726	-1.111
H13	2.637	-0.193	0.407
C14	0.471	0.031	0.336
H15	0.371	0.036	1.439

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0165	1.0163	3.0031	2.7595	3.2729	2.4578	3.3963	2.7023	2.4472	3.4051	2.6844	2.7287	1.4730	2.1483
H2	1.0165		1.6262	2.7390	2.3044	2.8466	2.7222	3.7063	3.1156	3.3353	4.1900	3.6526	3.6188	2.0579	2.3957
H3	1.0163	1.6262		3.9613	3.7283	4.1026	3.3500	4.1761	3.6099	2.6072	3.6308	2.9145	2.4571	2.0578	2.4833
N4	3.0031	2.7390	3.9613		1.0153	1.0167	1.4654	2.0848	2.0794	3.8709	4.1451	4.1625	4.7168	2.5588	2.8160
H5	2.7595	2.3044	3.7283	1.0153		1.6392	2.0579	2.9388	2.3520	4.2123	4.7041	4.3728	4.9704	2.8450	3.2411
H6	3.2729	2.8466	4.1026	1.0167	1.6392		2.0620	2.4492	2.9405	4.1630	4.3732	4.6774	4.8779	2.7555	2.5991
C7	2.4578	2.7222	3.3500	1.4654	2.0579	2.0620		1.0973	1.0965	2.5205	2.7546	2.7836	3.4837	1.5379	2.1450
H8	3.3963	3.7063	4.1761	2.0848	2.9388	2.4492	1.0973		1.7671	2.7217	2.4983	3.1017	3.7230	2.1514	2.4464
H9	2.7023	3.1156	3.6099	2.0794	2.3520	2.9405	1.0965	1.7671		2.7239	3.0528	2.5330	3.7440	2.1516	3.0477
C10	2.4472	3.3353	2.6072	3.8709	4.2123	4.1630	2.5205	2.7217	2.7239		1.0948	1.0953	1.0959	1.5268	2.1488
H11	3.4051	4.1900	3.6308	4.1451	4.7041	4.3732	2.7546	2.4983	3.0528	1.0948		1.7790	1.7701	2.1711	2.4845
H12	2.6844	3.6526	2.9145	4.1625	4.3728	4.6774	2.7836	3.1017	2.5330	1.0953	1.7790		1.7735	2.1648	3.0655
H13	2.7287	3.6188	2.4571	4.7168	4.9704	4.8779	3.4837	3.7230	3.7440	1.0959	1.7701	1.7735		2.1785	2.5000
C14	1.4730	2.0579	2.0578	2.5588	2.8450	2.7555	1.5379	2.1514	2.1516	1.5268	2.1711	2.1648	2.1785		1.1075
H15	2.1483	2.3957	2.4833	2.8160	3.2411	2.5991	2.1450	2.4464	3.0477	2.1488	2.4845	3.0655	2.5000	1.1075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.410	N1	C14	C10	109.322
N1	C14	H15	111.941	H2	N1	H3	106.262
H2	N1	C14	110.160	H3	N1	C14	110.161
N4	C7	H8	108.024	N4	C7	H9	107.648
N4	C7	C14	116.837	H5	N4	H6	107.548
H5	N4	C7	110.794	H6	N4	C7	111.059
C7	C14	C10	110.656	C7	C14	H15	107.234
H8	C7	H9	107.323	H8	C7	C14	108.287
H9	C7	C14	108.356	C10	C14	H15	108.262
H11	C10	H12	108.644	H11	C10	H13	107.799
H11	C10	C14	110.745	H12	C10	H13	108.067
H12	C10	C14	110.216	H13	C10	C14	111.271

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.505
2	H	0.005
3	H	0.000
4	N	-0.463
5	H	0.009
6	H	0.007
7	C	0.023
8	H	0.078
9	H	0.136
10	C	-0.685
11	H	0.137
12	H	0.147
13	H	0.095
14	C	0.905
15	H	0.110

	x	y	z	Total
	0.946	0.873	1.592	2.047
CHELPG
AIM
ESP

	x	y	z
x	10.258	-0.102	-0.029
y	-0.102	9.325	0.015
z	-0.029	0.015	8.444

<r²>	145.291
(<r²>)^1/2	12.054

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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