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	hartrees
Energy at 0K	-229.766380
Energy at 298.15K	-229.778881
Nuclear repulsion energy	195.189970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3465	0.06
2	A	3600	3450	0.32
3	A	3515	3368	2.58
4	A	3514	3368	0.88
5	A	3140	3010	27.35
6	A	3125	2995	31.02
7	A	3100	2971	28.50
8	A	3050	2923	39.97
9	A	3044	2917	23.43
10	A	2915	2793	88.08
11	A	1667	1597	3.03
12	A	1656	1587	59.62
13	A	1510	1447	2.60
14	A	1498	1436	5.03
15	A	1482	1420	0.64
16	A	1425	1366	2.96
17	A	1412	1353	14.83
18	A	1401	1342	4.22
19	A	1381	1323	9.24
20	A	1344	1288	9.71
21	A	1268	1216	1.07
22	A	1209	1159	4.74
23	A	1179	1130	5.16
24	A	1127	1080	12.16
25	A	1054	1010	11.89
26	A	1027	984	1.13
27	A	961	921	9.19
28	A	906	868	77.55
29	A	884	848	87.36
30	A	839	804	98.04
31	A	796	763	92.76
32	A	495	474	2.38
33	A	470	450	24.56
34	A	369	354	52.30
35	A	366	351	3.88
36	A	257	247	9.16
37	A	245	235	36.31
38	A	224	214	23.71
39	A	121	116	5.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.479	1.385	-0.220
H2	-0.308	1.910	0.151
H3	1.312	1.881	0.085
N4	-2.052	-0.136	0.025
H5	-2.133	0.740	-0.482
H6	-2.188	0.067	1.012
C7	-0.742	-0.731	-0.206
H8	-0.742	-1.741	0.226
H9	-0.616	-0.846	-1.289
C10	1.768	-0.675	-0.034
H11	1.772	-1.707	0.331
H12	1.889	-0.689	-1.122
H13	2.640	-0.168	0.395
C14	0.472	0.034	0.342
H15	0.390	0.035	1.448

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0163	1.0163	2.9627	2.7032	3.2201	2.4436	3.3854	2.7053	2.4373	3.3964	2.6650	2.7315	1.4637	2.1479
H2	1.0163		1.6219	2.6906	2.2580	2.7695	2.7001	3.6768	3.1245	3.3206	4.1759	3.6332	3.6151	2.0409	2.3842
H3	1.0163	1.6219		3.9224	3.6731	4.0498	3.3360	4.1660	3.6111	2.5989	3.6254	2.8971	2.4614	2.0455	2.4730
N4	2.9627	2.6906	3.9224		1.0151	1.0164	1.4567	2.0810	2.0720	3.8582	4.1450	4.1411	4.7063	2.5492	2.8310
H5	2.7032	2.2580	3.6731	1.0151		1.6389	2.0431	2.9306	2.3385	4.1740	4.6792	4.3157	4.9371	2.8220	3.2536
H6	3.2201	2.7695	4.0498	1.0164	1.6389		2.0519	2.4448	2.9326	4.1592	4.3923	4.6634	4.8731	2.7437	2.6152
C7	2.4436	2.7001	3.3360	1.4567	2.0431	2.0519		1.0978	1.0968	2.5172	2.7498	2.7865	3.4812	1.5362	2.1455
H8	3.3854	3.6768	4.1660	2.0810	2.9306	2.4448	1.0978		1.7641	2.7398	2.5165	3.1378	3.7337	2.1531	2.4345
H9	2.7053	3.1245	3.6111	2.0720	2.3385	2.9326	1.0968	1.7641		2.6997	3.0112	2.5149	3.7278	2.1486	3.0460
C10	2.4373	3.3206	2.5989	3.8582	4.1740	4.1592	2.5172	2.7398	2.6997		1.0947	1.0950	1.0959	1.5242	2.1445
H11	3.3964	4.1759	3.6254	4.1450	4.6792	4.3923	2.7498	2.5165	3.0112	1.0947		1.7784	1.7678	2.1722	2.4878
H12	2.6650	3.6332	2.8971	4.1411	4.3157	4.6634	2.7865	3.1378	2.5149	1.0950	1.7784		1.7717	2.1614	3.0618
H13	2.7315	3.6151	2.4614	4.7063	4.9371	4.8731	3.4812	3.7337	3.7278	1.0959	1.7678	1.7717		2.1778	2.4921
C14	1.4637	2.0409	2.0455	2.5492	2.8220	2.7437	1.5362	2.1531	2.1486	1.5242	2.1722	2.1614	2.1778		1.1092
H15	2.1479	2.3842	2.4730	2.8310	3.2536	2.6152	2.1455	2.4345	3.0460	2.1445	2.4878	3.0618	2.4921	1.1092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.070	N1	C14	C10	109.302
N1	C14	H15	112.468	H2	N1	H3	105.867
H2	N1	C14	109.434	H3	N1	C14	109.822
N4	C7	H8	108.284	N4	C7	H9	107.643
N4	C7	C14	116.779	H5	N4	H6	107.557
H5	N4	C7	110.215	H6	N4	C7	110.875
C7	C14	C10	110.678	C7	C14	H15	107.300
H8	C7	H9	106.995	H8	C7	C14	108.514
H9	C7	C14	108.224	C10	C14	H15	108.013
H11	C10	H12	108.616	H11	C10	H13	107.610
H11	C10	C14	111.017	H12	C10	H13	107.935
H12	C10	C14	110.145	H13	C10	C14	111.402

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

using model chemistry: B3PW91/6-31G**

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	-0.625
2	H	0.239
3	H	0.254
4	N	-0.637
5	H	0.259
6	H	0.248
7	C	-0.084
8	H	0.121
9	H	0.135
10	C	-0.383
11	H	0.128
12	H	0.143
13	H	0.119
14	C	-0.004
15	H	0.087

	x	y	z	Total
	0.950	1.172	1.698	2.272
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	143.318
(<r²>)^1/2	11.972

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

using model chemistry: B3PW91/6-31G**

States and conformations

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