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	hartrees
Energy at 0K	-229.792472
Energy at 298.15K	-229.805010
HF Energy	-229.792472
Nuclear repulsion energy	195.045902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3493	2.81
2	A	3649	3476	1.79
3	A	3562	3393	0.43
4	A	3559	3391	0.26
5	A	3150	3000	30.31
6	A	3137	2989	32.96
7	A	3115	2967	28.22
8	A	3062	2917	53.58
9	A	3058	2913	13.94
10	A	2951	2811	83.22
11	A	1676	1597	8.14
12	A	1667	1588	79.32
13	A	1515	1443	5.39
14	A	1500	1429	7.68
15	A	1489	1419	1.08
16	A	1435	1367	1.69
17	A	1421	1354	17.61
18	A	1401	1334	6.34
19	A	1380	1315	13.12
20	A	1349	1285	6.25
21	A	1269	1209	1.04
22	A	1212	1154	2.72
23	A	1188	1132	5.81
24	A	1138	1084	24.30
25	A	1060	1010	9.42
26	A	1029	980	1.11
27	A	963	918	2.94
28	A	900	857	14.84
29	A	874	832	94.28
30	A	830	791	108.79
31	A	778	741	158.92
32	A	502	478	1.93
33	A	477	455	22.39
34	A	379	361	1.78
35	A	361	344	54.87
36	A	268	255	9.02
37	A	240	228	30.08
38	A	213	203	27.37
39	A	124	118	5.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.516	1.392	-0.216
H2	-0.238	1.960	0.160
H3	1.378	1.858	0.052
N4	-2.064	-0.124	0.030
H5	-2.175	0.748	-0.478
H6	-2.213	0.061	1.018
C7	-0.752	-0.718	-0.215
H8	-0.760	-1.729	0.212
H9	-0.632	-0.825	-1.299
C10	1.756	-0.703	-0.029
H11	1.736	-1.733	0.341
H12	1.881	-0.722	-1.116
H13	2.633	-0.211	0.406
C14	0.470	0.032	0.338
H15	0.384	0.046	1.440

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0162	1.0162	3.0024	2.7787	3.2773	2.4621	3.3987	2.7217	2.4418	3.4008	2.6730	2.7276	1.4692	2.1383
H2	1.0162		1.6235	2.7733	2.3713	2.8704	2.7527	3.7256	3.1688	3.3322	4.1915	3.6490	3.6081	2.0615	2.3850
H3	1.0162	1.6235		3.9721	3.7596	4.1302	3.3537	4.1790	3.6148	2.5900	3.6204	2.8768	2.4457	2.0592	2.4898
N4	3.0024	2.7733	3.9721		1.0150	1.0164	1.4614	2.0757	2.0760	3.8641	4.1385	4.1516	4.7128	2.5577	2.8302
H5	2.7787	2.3713	3.7596	1.0150		1.6466	2.0602	2.9342	2.3517	4.2137	4.7030	4.3609	4.9812	2.8588	3.2737
H6	3.2773	2.8704	4.1302	1.0164	1.6466		2.0648	2.4422	2.9420	4.1751	4.3901	4.6829	4.8919	2.7683	2.6309
C7	2.4621	2.7527	3.3537	1.4614	2.0602	2.0648		1.0965	1.0959	2.5147	2.7436	2.7828	3.4783	1.5370	2.1480
H8	3.3987	3.7256	4.1790	2.0757	2.9342	2.4422	1.0965		1.7647	2.7279	2.4997	3.1229	3.7221	2.1519	2.4431
H9	2.7217	3.1688	3.6148	2.0760	2.3517	2.9420	1.0959	1.7647		2.7073	3.0197	2.5216	3.7338	2.1514	3.0486
C10	2.4418	3.3322	2.5900	3.8641	4.2137	4.1751	2.5147	2.7279	2.7073		1.0945	1.0949	1.0953	1.5256	2.1450
H11	3.4008	4.1915	3.6204	4.1385	4.7030	4.3901	2.7436	2.4997	3.0197	1.0945		1.7791	1.7676	2.1721	2.4905
H12	2.6730	3.6490	2.8768	4.1516	4.3609	4.6829	2.7828	3.1229	2.5216	1.0949	1.7791		1.7729	2.1618	3.0606
H13	2.7276	3.6081	2.4457	4.7128	4.9812	4.8919	3.4783	3.7221	3.7338	1.0953	1.7676	1.7729		2.1773	2.4888
C14	1.4692	2.0615	2.0592	2.5577	2.8588	2.7683	1.5370	2.1519	2.1514	1.5256	2.1721	2.1618	2.1773		1.1060
H15	2.1383	2.3850	2.4898	2.8302	3.2737	2.6309	2.1480	2.4431	3.0486	2.1450	2.4905	3.0606	2.4888	1.1060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.952	N1	C14	C10	109.232
N1	C14	H15	111.497	H2	N1	H3	106.032
H2	N1	C14	110.766	H3	N1	C14	110.568
N4	C7	H8	107.625	N4	C7	H9	107.686
N4	C7	C14	117.063	H5	N4	H6	108.304
H5	N4	C7	111.316	H6	N4	C7	111.620
C7	C14	C10	110.389	C7	C14	H15	107.607
H8	C7	H9	107.200	H8	C7	C14	108.435
H9	C7	C14	108.434	C10	C14	H15	108.139
H11	C10	H12	108.703	H11	C10	H13	107.647
H11	C10	C14	110.925	H12	C10	H13	108.088
H12	C10	C14	110.083	H13	C10	C14	111.294

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.626
2	H	0.286
3	H	0.290
4	N	-0.673
5	H	0.303
6	H	0.294
7	C	-0.222
8	H	0.144
9	H	0.158
10	C	-0.577
11	H	0.157
12	H	0.175
13	H	0.149
14	C	0.021
15	H	0.121

	x	y	z	Total
	1.123	1.020	1.788	2.345
CHELPG
AIM
ESP

	x	y	z
x	8.781	-0.062	-0.020
y	-0.062	8.038	-0.021
z	-0.020	-0.021	7.484

<r²>	144.381
(<r²>)^1/2	12.016

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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