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	hartrees
Energy at 0K	-42.761810
Energy at 298.15K	-42.774164
Nuclear repulsion energy	112.649090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3439	0.40
2	A	3552	3430	0.96
3	A	3469	3350	4.59
4	A	3465	3346	1.59
5	A	3117	3011	56.43
6	A	3100	2993	55.05
7	A	3095	2989	33.44
8	A	3045	2940	57.26
9	A	3034	2930	25.62
10	A	2930	2829	98.44
11	A	1679	1621	22.70
12	A	1666	1609	38.78
13	A	1501	1449	3.63
14	A	1491	1440	5.54
15	A	1470	1419	1.47
16	A	1418	1370	2.13
17	A	1402	1354	11.28
18	A	1387	1339	4.26
19	A	1361	1315	12.49
20	A	1328	1283	11.76
21	A	1255	1212	0.86
22	A	1198	1157	8.63
23	A	1152	1112	7.63
24	A	1088	1051	12.50
25	A	1044	1008	14.33
26	A	1010	976	1.41
27	A	947	914	15.04
28	A	917	885	118.11
29	A	886	856	92.70
30	A	842	813	64.59
31	A	792	765	41.05
32	A	477	461	0.47
33	A	456	440	27.48
34	A	358	346	0.86
35	A	341	330	55.62
36	A	253	244	13.98
37	A	240	231	34.04
38	A	217	209	20.55
39	A	113	109	6.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.479	1.401	-0.250
H2	-0.309	1.941	0.122
H3	1.321	1.894	0.065
N4	-2.088	-0.175	0.021
H5	-2.167	0.722	-0.467
H6	-2.206	0.017	1.022
C7	-0.744	-0.754	-0.225
H8	-0.734	-1.776	0.198
H9	-0.617	-0.847	-1.318
C10	1.786	-0.676	-0.018
H11	1.799	-1.709	0.373
H12	1.907	-0.713	-1.114
H13	2.659	-0.145	0.405
C14	0.464	0.036	0.345
H15	0.367	0.062	1.454

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0255	1.0255	3.0241	2.7399	3.2771	2.4781	3.4299	2.7196	2.4646	3.4351	2.6936	2.7515	1.4894	2.1702
H2	1.0255		1.6324	2.7665	2.2988	2.8475	2.7524	3.7422	3.1537	3.3552	4.2224	3.6723	3.6388	2.0689	2.4006
H3	1.0255	1.6324		3.9881	3.7179	4.1083	3.3707	4.2080	3.6307	2.6123	3.6469	2.9203	2.4617	2.0653	2.4892
N4	3.0241	2.7665	3.9881		1.0247	1.0261	1.4833	2.1038	2.0993	3.9057	4.1926	4.1872	4.7619	2.5812	2.8527
H5	2.7399	2.2988	3.7179	1.0247		1.6478	2.0644	2.9558	2.3642	4.2164	4.7264	4.3672	4.9796	2.8380	3.2478
H6	3.2771	2.8475	4.1083	1.0261	1.6478		2.0701	2.4617	2.9574	4.1823	4.4084	4.6913	4.9059	2.7547	2.6093
C7	2.4781	2.7524	3.3707	1.4833	2.0644	2.0701		1.1060	1.1042	2.5397	2.7812	2.7964	3.5139	1.5522	2.1732
H8	3.4299	3.7422	4.2080	2.1038	2.9558	2.4617	1.1060		1.7818	2.7577	2.5393	3.1344	3.7697	2.1768	2.4838
H9	2.7196	3.1537	3.6307	2.0993	2.3642	2.9574	1.1042	1.7818		2.7373	3.0718	2.5353	3.7671	2.1711	3.0793
C10	2.4646	3.3552	2.6123	3.9057	4.2164	4.1823	2.5397	2.7577	2.7373		1.1044	1.1040	1.1055	1.5437	2.1735
H11	3.4351	4.2224	3.6469	4.1926	4.7264	4.4084	2.7812	2.5393	3.0718	1.1044		1.7929	1.7848	2.1962	2.5210
H12	2.6936	3.6723	2.9203	4.1872	4.3672	4.6913	2.7964	3.1344	2.5353	1.1040	1.7929		1.7880	2.1839	3.0936
H13	2.7515	3.6388	2.4617	4.7619	4.9796	4.9059	3.5139	3.7697	3.7671	1.1055	1.7848	1.7880		2.2024	2.5288
C14	1.4894	2.0689	2.0653	2.5812	2.8380	2.7547	1.5522	2.1768	2.1711	1.5437	2.1962	2.1839	2.2024		1.1143
H15	2.1702	2.4006	2.4892	2.8527	3.2478	2.6093	2.1732	2.4838	3.0793	2.1735	2.5210	3.0936	2.5288	1.1143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.106	N1	C14	C10	108.685
N1	C14	H15	112.117	H2	N1	H3	105.475
H2	N1	C14	109.309	H3	N1	C14	109.014
N4	C7	H8	107.795	N4	C7	H9	107.549
N4	C7	C14	116.481	H5	N4	H6	106.933
H5	N4	C7	109.437	H6	N4	C7	109.824
C7	C14	C10	110.238	C7	C14	H15	108.048
H8	C7	H9	107.444	H8	C7	C14	108.787
H9	C7	C14	108.447	C10	C14	H15	108.642
H11	C10	H12	108.557	H11	C10	H13	107.729
H11	C10	C14	110.973	H12	C10	H13	108.037
H12	C10	C14	110.039	H13	C10	C14	111.398

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

using model chemistry: B3LYP/CEP-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	-0.562
2	H	0.237
3	H	0.255
4	N	-0.481
5	H	0.254
6	H	0.245
7	C	-0.316
8	H	0.142
9	H	0.148
10	C	-0.513
11	H	0.148
12	H	0.154
13	H	0.156
14	C	0.003
15	H	0.129

	x	y	z	Total
	1.153	1.173	1.921	2.529
CHELPG
AIM
ESP

	x	y	z
x	8.096	-0.251	-0.093
y	-0.251	7.104	-0.135
z	-0.093	-0.135	6.158

<r²>	123.011
(<r²>)^1/2	11.091

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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