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	hartrees
Energy at 0K	-228.310765
Energy at 298.15K	-228.323143
HF Energy	-228.310765
Nuclear repulsion energy	195.021165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3466	0.66
2	A	3538	3408	0.74
3	A	3481	3353	0.31
4	A	3438	3311	4.61
5	A	3155	3039	24.43
6	A	3133	3018	25.43
7	A	3129	3015	19.51
8	A	3066	2954	41.04
9	A	3062	2949	15.39
10	A	2929	2822	85.42
11	A	1711	1648	4.38
12	A	1705	1642	56.55
13	A	1566	1508	6.29
14	A	1549	1492	7.09
15	A	1518	1463	2.77
16	A	1448	1395	17.87
17	A	1426	1374	3.52
18	A	1422	1370	6.76
19	A	1392	1341	6.97
20	A	1369	1319	8.64
21	A	1292	1244	1.35
22	A	1224	1179	2.79
23	A	1181	1137	0.62
24	A	1115	1075	15.72
25	A	1070	1030	4.91
26	A	1039	1001	0.83
27	A	965	930	4.81
28	A	893	861	3.79
29	A	853	822	28.37
30	A	730	703	147.12
31	A	592	570	258.12
32	A	499	480	9.58
33	A	463	446	36.02
34	A	393	378	88.86
35	A	366	353	2.33
36	A	260	251	10.06
37	A	239	230	3.62
38	A	204	197	109.99
39	A	120	116	14.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.568	1.397	-0.209
H2	-0.249	1.958	0.062
H3	1.398	1.887	0.147
N4	-2.103	-0.114	0.030
H5	-2.213	0.820	-0.380
H6	-2.293	-0.059	1.039
C7	-0.754	-0.696	-0.241
H8	-0.756	-1.722	0.143
H9	-0.620	-0.734	-1.326
C10	1.759	-0.726	-0.028
H11	1.722	-1.758	0.339
H12	1.851	-0.732	-1.119
H13	2.645	-0.238	0.394
C14	0.476	0.021	0.352
H15	0.376	0.005	1.455

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0266	1.0270	3.0777	2.8457	3.4445	2.4764	3.4069	2.6838	2.4414	3.4039	2.6474	2.7109	1.4891	2.1779
H2	1.0266		1.6502	2.7805	2.3132	3.0341	2.7188	3.7158	3.0514	3.3530	4.2151	3.6106	3.6472	2.0884	2.4793
H3	1.0270	1.6502		4.0335	3.8022	4.2669	3.3843	4.2024	3.6206	2.6436	3.6638	2.9437	2.4755	2.0910	2.5089
N4	3.0777	2.7805	4.0335		1.0256	1.0283	1.4934	2.1007	2.1029	3.9098	4.1744	4.1627	4.7627	2.6022	2.8619
H5	2.8457	2.3132	3.8022	1.0256		1.6709	2.1085	2.9763	2.4186	4.2766	4.7589	4.4123	5.0315	2.8994	3.2768
H6	3.4445	3.0341	4.2669	1.0283	1.6709		2.1004	2.4353	2.9746	4.2427	4.4155	4.7199	4.9830	2.8542	2.7027
C7	2.4764	2.7188	3.3843	1.4934	2.1085	2.1004		1.0954	1.0940	2.5220	2.7560	2.7489	3.4879	1.5428	2.1555
H8	3.4069	3.7158	4.2024	2.1007	2.9763	2.4353	1.0954		1.7754	2.7097	2.4858	3.0600	3.7187	2.1447	2.4466
H9	2.6838	3.0514	3.6206	2.1029	2.4186	2.9746	1.0940	1.7754		2.7092	3.0501	2.4788	3.7227	2.1420	3.0450
C10	2.4414	3.3530	2.6436	3.9098	4.2766	4.2427	2.5220	2.7097	2.7092		1.0955	1.0942	1.0963	1.5325	2.1552
H11	3.4039	4.2151	3.6638	4.1744	4.7589	4.4155	2.7560	2.4858	3.0501	1.0955		1.7869	1.7789	2.1718	2.4825
H12	2.6474	3.6106	2.9437	4.1627	4.4123	4.7199	2.7489	3.0600	2.4788	1.0942	1.7869		1.7782	2.1496	3.0561
H13	2.7109	3.6472	2.4755	4.7627	5.0315	4.9830	3.4879	3.7187	3.7227	1.0963	1.7789	1.7782		2.1844	2.5160
C14	1.4891	2.0884	2.0910	2.6022	2.8994	2.8542	1.5428	2.1447	2.1420	1.5325	2.1718	2.1496	2.1844		1.1071
H15	2.1779	2.4793	2.5089	2.8619	3.2768	2.7027	2.1555	2.4466	3.0450	2.1552	2.4825	3.0561	2.5160	1.1071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.511	N1	C14	C10	107.792
N1	C14	H15	113.218	H2	N1	H3	106.948
H2	N1	C14	110.890	H3	N1	C14	111.080
N4	C7	H8	107.482	N4	C7	H9	107.734
N4	C7	C14	117.967	H5	N4	H6	108.889
H5	N4	C7	112.330	H6	N4	C7	111.471
C7	C14	C10	110.187	C7	C14	H15	107.728
H8	C7	H9	108.369	H8	C7	C14	107.557
H9	C7	C14	107.425	C10	C14	H15	108.394
H11	C10	H12	109.382	H11	C10	H13	108.513
H11	C10	C14	110.363	H12	C10	H13	108.542
H12	C10	C14	108.694	H13	C10	C14	111.310

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

using model chemistry: HSEh1PBE/3-21G

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	-0.686
2	H	0.262
3	H	0.279
4	N	-0.708
5	H	0.288
6	H	0.279
7	C	-0.220
8	H	0.209
9	H	0.231
10	C	-0.601
11	H	0.207
12	H	0.227
13	H	0.203
14	C	-0.144
15	H	0.175

	x	y	z	Total
	0.641	1.318	1.657	2.212
CHELPG
AIM
ESP

	x	y	z
x	7.044	-0.287	-0.124
y	-0.287	6.487	-0.214
z	-0.124	-0.214	5.599

<r²>	142.834
(<r²>)^1/2	11.951

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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