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	hartrees
Energy at 0K	-228.403962
Energy at 298.15K	-228.416787
Nuclear repulsion energy	196.049677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3474	3.58
2	A	3806	3465	2.11
3	A	3733	3399	0.41
4	A	3728	3394	1.23
5	A	3225	2936	65.32
6	A	3209	2922	50.59
7	A	3207	2919	17.75
8	A	3168	2884	52.51
9	A	3154	2872	21.28
10	A	3061	2787	77.82
11	A	1795	1634	19.51
12	A	1788	1627	51.12
13	A	1618	1473	1.87
14	A	1611	1467	6.11
15	A	1605	1461	0.12
16	A	1553	1414	0.40
17	A	1535	1397	12.38
18	A	1514	1379	12.33
19	A	1489	1356	5.61
20	A	1461	1331	9.64
21	A	1360	1238	1.09
22	A	1301	1185	4.52
23	A	1258	1145	8.82
24	A	1177	1072	26.99
25	A	1127	1026	10.08
26	A	1088	991	3.10
27	A	1019	928	2.57
28	A	961	875	31.42
29	A	931	848	114.23
30	A	901	821	97.56
31	A	834	760	94.45
32	A	524	477	0.40
33	A	501	456	17.03
34	A	396	361	1.00
35	A	345	314	46.64
36	A	281	256	12.37
37	A	259	236	17.32
38	A	234	213	23.50
39	A	134	122	3.55

Atom	x (Å)	y (Å)	z (Å)
N1	0.517	1.384	-0.210
H2	-0.235	1.946	0.128
H3	1.365	1.843	0.045
N4	-2.049	-0.122	0.040
H5	-2.176	0.745	-0.433
H6	-2.207	0.017	1.016
C7	-0.750	-0.709	-0.231
H8	-0.750	-1.718	0.167
H9	-0.640	-0.788	-1.306
C10	1.749	-0.701	-0.020
H11	1.735	-1.713	0.367
H12	1.881	-0.744	-1.095
H13	2.612	-0.198	0.403
C14	0.463	0.032	0.331
H15	0.367	0.043	1.420

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		0.9971	0.9977	2.9854	2.7763	3.2849	2.4466	3.3717	2.6943	2.4298	3.3781	2.6788	2.6969	1.4570	2.1157
H2	0.9971		1.6052	2.7523	2.3503	2.8982	2.7280	3.7001	3.1138	3.3114	4.1627	3.6346	3.5751	2.0468	2.3772
H3	0.9977	1.6052		3.9389	3.7379	4.1274	3.3260	4.1432	3.5737	2.5736	3.5897	2.8743	2.4189	2.0429	2.4744
N4	2.9854	2.7523	3.9389		0.9965	0.9978	1.4502	2.0612	2.0589	3.8423	4.1177	4.1375	4.6758	2.5328	2.7867
H5	2.7763	2.3503	3.7379	0.9965		1.6214	2.0465	2.9088	2.3393	4.2037	4.6886	4.3724	4.9517	2.8380	3.2237
H6	3.2849	2.8982	4.1274	0.9978	1.6214		2.0503	2.4198	2.9143	4.1527	4.3543	4.6637	4.8633	2.7564	2.6061
C7	2.4466	2.7280	3.3260	1.4502	2.0465	2.0503		1.0846	1.0836	2.5086	2.7467	2.7699	3.4599	1.5286	2.1305
H8	3.3717	3.7001	4.1432	2.0612	2.9088	2.4198	1.0846		1.7450	2.7047	2.4933	3.0759	3.6973	2.1357	2.4331
H9	2.6943	3.1138	3.5737	2.0589	2.3393	2.9143	1.0836	1.7450		2.7152	3.0493	2.5307	3.7216	2.1378	3.0227
C10	2.4298	3.3114	2.5736	3.8423	4.2037	4.1527	2.5086	2.7047	2.7152		1.0836	1.0838	1.0848	1.5222	2.1304
H11	3.3781	4.1627	3.5897	4.1177	4.6886	4.3543	2.7467	2.4933	3.0493	1.0836		1.7597	1.7507	2.1606	2.4631
H12	2.6788	3.6346	2.8743	4.1375	4.3724	4.6637	2.7699	3.0759	2.5307	1.0838	1.7597		1.7545	2.1562	3.0394
H13	2.6969	3.5751	2.4189	4.6758	4.9517	4.8633	3.4599	3.6973	3.7216	1.0848	1.7507	1.7545		2.1633	2.4766
C14	1.4570	2.0468	2.0429	2.5328	2.8380	2.7564	1.5286	2.1357	2.1378	1.5222	2.1606	2.1562	2.1633		1.0930
H15	2.1157	2.3772	2.4744	2.7867	3.2237	2.6061	2.1305	2.4331	3.0227	2.1304	2.4631	3.0394	2.4766	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	110.045	N1	C14	C10	109.273
N1	C14	H15	111.338	H2	N1	H3	107.156
H2	N1	C14	111.654	H3	N1	C14	111.278
N4	C7	H8	107.944	N4	C7	H9	107.817
N4	C7	C14	116.455	H5	N4	H6	108.785
H5	N4	C7	112.195	H6	N4	C7	112.444
C7	C14	C10	110.626	C7	C14	H15	107.555
H8	C7	H9	107.185	H8	C7	C14	108.427
H9	C7	C14	108.653	C10	C14	H15	107.979
H11	C10	H12	108.560	H11	C10	H13	107.676
H11	C10	C14	110.899	H12	C10	H13	108.004
H12	C10	C14	110.538	H13	C10	C14	111.051

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

using model chemistry: HF/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	-0.679
2	H	0.079
3	H	0.075
4	N	-0.653
5	H	0.081
6	H	0.075
7	C	-0.211
8	H	0.278
9	H	0.283
10	C	-1.059
11	H	0.288
12	H	0.291
13	H	0.259
14	C	0.594
15	H	0.299

	x	y	z	Total
	0.999	0.917	1.681	2.160
CHELPG
AIM
ESP

	x	y	z
x	8.721	-0.138	-0.052
y	-0.138	7.995	-0.012
z	-0.052	-0.012	7.262

<r²>	143.541
(<r²>)^1/2	11.981

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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