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	hartrees
Energy at 0K	-228.349274
Energy at 298.15K	-228.362109
Nuclear repulsion energy	195.502037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3474	2.61
2	A	3807	3467	1.47
3	A	3731	3398	0.29
4	A	3723	3390	1.06
5	A	3242	2952	67.52
6	A	3226	2938	51.88
7	A	3225	2936	17.90
8	A	3180	2896	52.86
9	A	3163	2880	22.98
10	A	3078	2802	81.48
11	A	1783	1624	18.53
12	A	1775	1616	52.38
13	A	1599	1456	1.66
14	A	1592	1450	6.00
15	A	1588	1446	0.29
16	A	1547	1408	0.36
17	A	1521	1385	15.73
18	A	1501	1367	8.76
19	A	1480	1348	6.24
20	A	1446	1317	9.62
21	A	1354	1233	0.92
22	A	1293	1178	4.53
23	A	1257	1145	9.64
24	A	1184	1078	25.31
25	A	1122	1022	11.29
26	A	1090	993	2.73
27	A	1020	929	2.53
28	A	962	876	51.03
29	A	938	854	108.14
30	A	906	825	87.65
31	A	842	766	79.03
32	A	524	477	0.39
33	A	500	455	17.41
34	A	397	362	0.78
35	A	348	317	47.31
36	A	281	256	12.44
37	A	262	239	23.52
38	A	236	215	18.39
39	A	132	121	3.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.512	1.387	-0.214
H2	-0.242	1.946	0.136
H3	1.360	1.850	0.053
N4	-2.053	-0.125	0.039
H5	-2.170	0.751	-0.432
H6	-2.203	0.025	1.020
C7	-0.751	-0.713	-0.230
H8	-0.752	-1.727	0.175
H9	-0.640	-0.797	-1.311
C10	1.756	-0.698	-0.021
H11	1.744	-1.718	0.367
H12	1.889	-0.739	-1.103
H13	2.622	-0.191	0.408
C14	0.464	0.032	0.332
H15	0.369	0.045	1.427

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0020	1.0026	2.9876	2.7642	3.2777	2.4501	3.3823	2.7017	2.4354	3.3898	2.6839	2.7070	1.4610	2.1244
H2	1.0020		1.6071	2.7525	2.3376	2.8836	2.7320	3.7082	3.1266	3.3181	4.1738	3.6448	3.5841	2.0496	2.3784
H3	1.0026	1.6071		3.9430	3.7281	4.1178	3.3324	4.1555	3.5874	2.5803	3.6022	2.8842	2.4262	2.0461	2.4757
N4	2.9876	2.7525	3.9430		1.0017	1.0030	1.4541	2.0683	2.0664	3.8520	4.1301	4.1497	4.6898	2.5385	2.7966
H5	2.7642	2.3376	3.7281	1.0017		1.6239	2.0491	2.9188	2.3466	4.2044	4.6953	4.3751	4.9549	2.8346	3.2251
H6	3.2777	2.8836	4.1178	1.0030	1.6239		2.0526	2.4260	2.9235	4.1560	4.3627	4.6720	4.8677	2.7536	2.6038
C7	2.4501	2.7320	3.3324	1.4541	2.0491	2.0526		1.0914	1.0902	2.5150	2.7542	2.7805	3.4717	1.5314	2.1385
H8	3.3823	3.7082	4.1555	2.0683	2.9188	2.4260	1.0914		1.7567	2.7171	2.5026	3.0957	3.7139	2.1435	2.4415
H9	2.7017	3.1266	3.5874	2.0664	2.3466	2.9235	1.0902	1.7567		2.7231	3.0572	2.5388	3.7369	2.1459	3.0372
C10	2.4354	3.3181	2.5803	3.8520	4.2044	4.1560	2.5150	2.7171	2.7231		1.0906	1.0907	1.0916	1.5254	2.1380
H11	3.3898	4.1738	3.6022	4.1301	4.6953	4.3627	2.7542	2.5026	3.0572	1.0906		1.7718	1.7616	2.1680	2.4737
H12	2.6839	3.6448	2.8842	4.1497	4.3751	4.6720	2.7805	3.0957	2.5388	1.0907	1.7718		1.7660	2.1639	3.0534
H13	2.7070	3.5841	2.4262	4.6898	4.9549	4.8677	3.4717	3.7139	3.7369	1.0916	1.7616	1.7660		2.1709	2.4837
C14	1.4610	2.0496	2.0461	2.5385	2.8346	2.7536	1.5314	2.1435	2.1459	1.5254	2.1680	2.1639	2.1709		1.0995
H15	2.1244	2.3784	2.4757	2.7966	3.2251	2.6038	2.1385	2.4415	3.0372	2.1380	2.4737	3.0534	2.4837	1.0995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.901	N1	C14	C10	109.257
N1	C14	H15	111.345	H2	N1	H3	106.580
H2	N1	C14	111.274	H3	N1	C14	110.931
N4	C7	H8	107.834	N4	C7	H9	107.758
N4	C7	C14	116.455	H5	N4	H6	108.204
H5	N4	C7	111.782	H6	N4	C7	112.003
C7	C14	C10	110.724	C7	C14	H15	107.611
H8	C7	H9	107.271	H8	C7	C14	108.460
H9	C7	C14	108.710	C10	C14	H15	107.982
H11	C10	H12	108.637	H11	C10	H13	107.658
H11	C10	C14	110.851	H12	C10	H13	108.043
H12	C10	C14	110.522	H13	C10	C14	111.021

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

using model chemistry: HF/aug-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	-0.273
2	H	-0.035
3	H	-0.042
4	N	-0.450
5	H	-0.012
6	H	-0.016
7	C	1.065
8	H	-0.116
9	H	-0.089
10	C	0.714
11	H	-0.060
12	H	0.022
13	H	-0.097
14	C	-0.454
15	H	-0.157

	x	y	z	Total
	1.034	0.928	1.713	2.206
CHELPG
AIM
ESP

	x	y	z
x	8.790	-0.137	-0.049
y	-0.137	8.060	-0.012
z	-0.049	-0.012	7.319

<r²>	144.172
(<r²>)^1/2	12.007

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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