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	hartrees
Energy at 0K	-229.764136
Energy at 298.15K	-229.776631
Nuclear repulsion energy	194.949802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3442	0.03
2	A	3556	3431	0.43
3	A	3480	3358	2.61
4	A	3477	3355	1.37
5	A	3132	3022	24.21
6	A	3117	3008	29.11
7	A	3086	2978	29.24
8	A	3038	2932	37.10
9	A	3031	2925	28.26
10	A	2900	2798	91.68
11	A	1642	1585	1.21
12	A	1632	1575	47.69
13	A	1472	1420	1.92
14	A	1460	1409	6.37
15	A	1446	1396	0.39
16	A	1410	1361	0.69
17	A	1390	1341	14.84
18	A	1379	1331	4.27
19	A	1364	1317	10.53
20	A	1327	1280	10.71
21	A	1262	1218	1.26
22	A	1198	1156	4.37
23	A	1174	1133	6.54
24	A	1129	1089	12.40
25	A	1049	1013	13.41
26	A	1028	992	1.13
27	A	958	925	10.28
28	A	916	884	98.48
29	A	887	856	71.62
30	A	849	819	70.11
31	A	803	775	57.24
32	A	491	474	0.50
33	A	469	452	20.98
34	A	366	353	12.27
35	A	355	343	32.65
36	A	257	248	8.52
37	A	241	233	26.79
38	A	224	216	22.17
39	A	116	112	5.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.484	1.385	-0.227
H2	-0.318	1.903	0.138
H3	1.300	1.890	0.122
N4	-2.054	-0.138	0.028
H5	-2.125	0.756	-0.459
H6	-2.172	0.069	1.022
C7	-0.744	-0.728	-0.210
H8	-0.740	-1.747	0.216
H9	-0.619	-0.839	-1.302
C10	1.768	-0.675	-0.031
H11	1.770	-1.715	0.333
H12	1.899	-0.686	-1.125
H13	2.642	-0.168	0.409
C14	0.471	0.033	0.338
H15	0.384	0.035	1.451

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0217	1.0215	2.9708	2.6934	3.2163	2.4436	3.3915	2.7047	2.4355	3.4025	2.6638	2.7336	1.4645	2.1551
H2	1.0217		1.6181	2.6828	2.2228	2.7547	2.6887	3.6759	3.1117	3.3209	4.1823	3.6345	3.6226	2.0395	2.3890
H3	1.0215	1.6181		3.9212	3.6547	4.0232	3.3380	4.1713	3.6270	2.6119	3.6414	2.9231	2.4729	2.0444	2.4588
N4	2.9708	2.6828	3.9212		1.0208	1.0221	1.4570	2.0856	2.0781	3.8601	4.1481	4.1539	4.7119	2.5504	2.8281
H5	2.6934	2.2228	3.6547	1.0208		1.6336	2.0426	2.9388	2.3492	4.1696	4.6803	4.3255	4.9326	2.8103	3.2344
H6	3.2163	2.7547	4.0232	1.0221	1.6336		2.0483	2.4491	2.9386	4.1457	4.3819	4.6638	4.8591	2.7310	2.5922
C7	2.4436	2.6887	3.3380	1.4570	2.0426	2.0483		1.1044	1.1038	2.5185	2.7548	2.7964	3.4873	1.5354	2.1477
H8	3.3915	3.6759	4.1713	2.0856	2.9388	2.4491	1.1044		1.7728	2.7387	2.5137	3.1446	3.7380	2.1573	2.4421
H9	2.7047	3.1117	3.6270	2.0781	2.3492	2.9386	1.1038	1.7728		2.7092	3.0248	2.5287	3.7432	2.1537	3.0567
C10	2.4355	3.3209	2.6119	3.8601	4.1696	4.1457	2.5185	2.7387	2.7092		1.1014	1.1019	1.1024	1.5230	2.1479
H11	3.4025	4.1823	3.6414	4.1481	4.6803	4.3819	2.7548	2.5137	3.0248	1.1014		1.7891	1.7776	2.1783	2.4966
H12	2.6638	3.6345	2.9231	4.1539	4.3255	4.6638	2.7964	3.1446	2.5287	1.1019	1.7891		1.7812	2.1666	3.0733
H13	2.7336	3.6226	2.4729	4.7119	4.9326	4.8591	3.4873	3.7380	3.7432	1.1024	1.7776	1.7812		2.1812	2.4950
C14	1.4645	2.0395	2.0444	2.5504	2.8103	2.7310	1.5354	2.1573	2.1537	1.5230	2.1783	2.1666	2.1812		1.1159
H15	2.1551	2.3890	2.4588	2.8281	3.2344	2.5922	2.1477	2.4421	3.0567	2.1479	2.4966	3.0733	2.4950	1.1159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.071	N1	C14	C10	109.210
N1	C14	H15	112.571	H2	N1	H3	104.737
H2	N1	C14	108.934	H3	N1	C14	109.354
N4	C7	H8	108.238	N4	C7	H9	107.690
N4	C7	C14	116.900	H5	N4	H6	106.199
H5	N4	C7	109.795	H6	N4	C7	110.193
C7	C14	C10	110.867	C7	C14	H15	107.145
H8	C7	H9	106.799	H8	C7	C14	108.512
H9	C7	C14	108.270	C10	C14	H15	107.973
H11	C10	H12	108.589	H11	C10	H13	107.539
H11	C10	C14	111.187	H12	C10	H13	107.812
H12	C10	C14	110.229	H13	C10	C14	111.359

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

using model chemistry: B3PW91/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	-0.181
2	H	0.066
3	H	0.085
4	N	-0.218
5	H	0.089
6	H	0.083
7	C	0.059
8	H	0.032
9	H	0.040
10	C	-0.035
11	H	0.038
12	H	0.047
13	H	0.031
14	C	-0.134
15	H	-0.002

	x	y	z	Total
	0.775	1.132	1.581	2.093
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>	143.522
(<r²>)^1/2	11.980

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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