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	hartrees
Energy at 0K	-229.835297
Energy at 298.15K	-229.847739
HF Energy	-229.835297
Nuclear repulsion energy	194.592543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3532	3389	1.08
2	A	3517	3374	2.07
3	A	3436	3296	6.65
4	A	3434	3295	3.49
5	A	3127	3000	37.80
6	A	3109	2983	40.06
7	A	3098	2972	31.13
8	A	3047	2923	52.23
9	A	3042	2918	22.11
10	A	2912	2793	95.94
11	A	1704	1635	1.47
12	A	1692	1623	54.02
13	A	1542	1479	2.39
14	A	1531	1469	3.46
15	A	1512	1451	0.44
16	A	1439	1381	6.42
17	A	1428	1370	2.76
18	A	1416	1358	3.62
19	A	1390	1334	12.72
20	A	1356	1301	14.93
21	A	1279	1227	1.30
22	A	1222	1172	5.46
23	A	1169	1122	4.53
24	A	1109	1064	8.25
25	A	1057	1014	12.87
26	A	1025	984	1.93
27	A	965	926	20.62
28	A	929	891	135.01
29	A	898	861	82.44
30	A	852	818	73.44
31	A	803	770	42.19
32	A	485	466	4.78
33	A	460	442	23.46
34	A	369	354	53.59
35	A	355	340	1.46
36	A	248	238	2.74
37	A	243	233	47.36
38	A	219	210	18.69
39	A	116	112	6.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.474	1.387	-0.218
H2	-0.307	1.920	0.164
H3	1.322	1.879	0.057
N4	-2.056	-0.135	0.025
H5	-2.137	0.748	-0.475
H6	-2.202	0.051	1.016
C7	-0.743	-0.735	-0.210
H8	-0.747	-1.748	0.214
H9	-0.619	-0.835	-1.295
C10	1.778	-0.672	-0.034
H11	1.788	-1.703	0.336
H12	1.893	-0.688	-1.124
H13	2.647	-0.155	0.392
C14	0.472	0.031	0.347
H15	0.389	0.030	1.452

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0193	1.0192	2.9620	2.7001	3.2350	2.4455	3.3911	2.6997	2.4438	3.4030	2.6721	2.7338	1.4689	2.1537
H2	1.0193		1.6332	2.7020	2.2651	2.7946	2.7161	3.6938	3.1325	3.3319	4.1884	3.6466	3.6171	2.0517	2.3909
H3	1.0192	1.6332		3.9334	3.6786	4.0845	3.3422	4.1785	3.6004	2.5929	3.6232	2.8830	2.4506	2.0551	2.4976
N4	2.9620	2.7020	3.9334		1.0181	1.0191	1.4629	2.0855	2.0729	3.8720	4.1631	4.1499	4.7177	2.5543	2.8361
H5	2.7001	2.2651	3.6786	1.0181		1.6470	2.0531	2.9389	2.3419	4.1883	4.6983	4.3277	4.9458	2.8287	3.2577
H6	3.2350	2.7946	4.0845	1.0191	1.6470		2.0619	2.4483	2.9380	4.1795	4.4114	4.6794	4.8937	2.7570	2.6277
C7	2.4455	2.7161	3.3422	1.4629	2.0531	2.0619		1.0980	1.0964	2.5278	2.7639	2.7901	3.4916	1.5405	2.1517
H8	3.3911	3.6938	4.1785	2.0855	2.9389	2.4483	1.0980		1.7687	2.7561	2.5382	3.1441	3.7536	2.1602	2.4457
H9	2.6997	3.1325	3.6004	2.0729	2.3419	2.9380	1.0964	1.7687		2.7133	3.0340	2.5221	3.7386	2.1531	3.0515
C10	2.4438	3.3319	2.5929	3.8720	4.1883	4.1795	2.5278	2.7561	2.7133		1.0958	1.0960	1.0974	1.5308	2.1523
H11	3.4030	4.1884	3.6232	4.1631	4.6983	4.4114	2.7639	2.5382	3.0340	1.0958		1.7811	1.7717	2.1764	2.4915
H12	2.6721	3.6466	2.8830	4.1499	4.3277	4.6794	2.7901	3.1441	2.5221	1.0960	1.7811		1.7754	2.1676	3.0686
H13	2.7338	3.6171	2.4506	4.7177	4.9458	4.8937	3.4916	3.7536	3.7386	1.0974	1.7717	1.7754		2.1832	2.5017
C14	1.4689	2.0517	2.0551	2.5543	2.8287	2.7570	1.5405	2.1602	2.1531	1.5308	2.1764	2.1676	2.1832		1.1086
H15	2.1537	2.3909	2.4976	2.8361	3.2577	2.6277	2.1517	2.4457	3.0515	2.1523	2.4915	3.0686	2.5017	1.1086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.682	N1	C14	C10	109.090
N1	C14	H15	112.596	H2	N1	H3	106.485
H2	N1	C14	109.766	H3	N1	C14	110.059
N4	C7	H8	108.206	N4	C7	H9	107.315
N4	C7	C14	116.503	H5	N4	H6	107.895
H5	N4	C7	110.412	H6	N4	C7	111.092
C7	C14	C10	110.776	C7	C14	H15	107.510
H8	C7	H9	107.418	H8	C7	C14	108.754
H9	C7	C14	108.302	C10	C14	H15	108.192
H11	C10	H12	108.704	H11	C10	H13	107.761
H11	C10	C14	110.815	H12	C10	H13	108.081
H12	C10	C14	110.114	H13	C10	C14	111.269

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

using model chemistry: TPSSh/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	-0.735
2	H	0.289
3	H	0.305
4	N	-0.735
5	H	0.310
6	H	0.297
7	C	-0.153
8	H	0.152
9	H	0.166
10	C	-0.484
11	H	0.158
12	H	0.172
13	H	0.150
14	C	-0.011
15	H	0.118

	x	y	z	Total
	1.059	1.154	1.777	2.369
CHELPG
AIM
ESP

	x	y	z
x	7.775	-0.235	-0.120
y	-0.235	7.184	-0.086
z	-0.120	-0.086	6.235

<r²>	144.067
(<r²>)^1/2	12.003

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

using model chemistry: TPSSh/6-31G*

States and conformations

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