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	hartrees
Energy at 0K	-307.627324
Energy at 298.15K	-307.638560
Nuclear repulsion energy	264.738272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3130	3000	0.00
2	A_g	3013	2887	0.00
3	A_g	1480	1418	0.00
4	A_g	1417	1358	0.00
5	A_g	1326	1271	0.00
6	A_g	1143	1095	0.00
7	A_g	1048	1004	0.00
8	A_g	864	828	0.00
9	A_g	438	420	0.00
10	A_g	413	395	0.00
11	A_u	3129	2999	84.74
12	A_u	3006	2881	58.33
13	A_u	1466	1405	3.00
14	A_u	1383	1325	16.96
15	A_u	1279	1226	53.41
16	A_u	1179	1130	164.65
17	A_u	1102	1056	5.43
18	A_u	910	872	18.05
19	A_u	253	242	0.80
20	B_g	3130	2999	0.00
21	B_g	3016	2890	0.00
22	B_g	1463	1402	0.00
23	B_g	1341	1285	0.00
24	B_g	1232	1181	0.00
25	B_g	1165	1116	0.00
26	B_g	863	827	0.00
27	B_g	490	469	0.00
28	B_u	3131	3000	43.49
29	B_u	3020	2894	157.83
30	B_u	1471	1410	15.51
31	B_u	1391	1333	2.28
32	B_u	1312	1258	11.54
33	B_u	1066	1022	10.13
34	B_u	910	872	70.10
35	B_u	608	583	13.63
36	B_u	266	255	17.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	1.166
C2	0.000	0.758	-1.166
C3	0.000	-0.758	1.166
C4	0.000	-0.758	-1.166
O5	-0.633	-1.259	0.000
O6	0.633	1.259	0.000
H7	-1.039	1.130	1.217
H8	-1.039	1.130	-1.217
H9	1.039	-1.130	-1.217
H10	1.039	-1.130	1.217
H11	0.560	1.150	-2.023
H12	0.560	1.150	2.023
H13	-0.560	-1.150	-2.023
H14	-0.560	-1.150	2.023

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3312	1.5162	2.7809	2.4144	1.4178	1.1044	2.6257	3.2127	2.1557	3.2614	1.0966	3.7580	2.1653
C2	2.3312		2.7809	1.5162	2.4144	1.4178	2.6257	1.1044	2.1557	3.2127	1.0966	3.2614	2.1653	3.7580
C3	1.5162	2.7809		2.3312	1.4178	2.4144	2.1557	3.2127	2.6257	1.1044	3.7580	2.1653	3.2614	1.0966
C4	2.7809	1.5162	2.3312		1.4178	2.4144	3.2127	2.1557	1.1044	2.6257	2.1653	3.7580	1.0966	3.2614
O5	2.4144	2.4144	1.4178	1.4178		2.8188	2.7122	2.7122	2.0716	2.0716	3.3645	3.3645	2.0278	2.0278
O6	1.4178	1.4178	2.4144	2.4144	2.8188		2.0716	2.0716	2.7122	2.7122	2.0278	2.0278	3.3645	3.3645
H7	1.1044	2.6257	2.1557	3.2127	2.7122	2.0716		2.4344	3.9178	3.0697	3.6133	1.7901	3.9911	2.4651
H8	2.6257	1.1044	3.2127	2.1557	2.7122	2.0716	2.4344		3.0697	3.9178	1.7901	3.6133	2.4651	3.9911
H9	3.2127	2.1557	2.6257	1.1044	2.0716	2.7122	3.9178	3.0697		2.4344	2.4651	3.9911	1.7901	3.6133
H10	2.1557	3.2127	1.1044	2.6257	2.0716	2.7122	3.0697	3.9178	2.4344		3.9911	2.4651	3.6133	1.7901
H11	3.2614	1.0966	3.7580	2.1653	3.3645	2.0278	3.6133	1.7901	2.4651	3.9911		4.0469	2.5572	4.7871
H12	1.0966	3.2614	2.1653	3.7580	3.3645	2.0278	1.7901	3.6133	3.9911	2.4651	4.0469		4.7871	2.5572
H13	3.7580	2.1653	3.2614	1.0966	2.0278	3.3645	3.9911	2.4651	1.7901	3.6133	2.5572	4.7871		4.0469
H14	2.1653	3.7580	1.0966	3.2614	2.0278	3.3645	2.4651	3.9911	3.6133	1.7901	4.7871	2.5572	4.0469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.705	C1	C3	H10	109.689
C1	C3	H14	110.917	C1	O6	C2	110.588
C2	C4	O5	110.705	C2	C4	H9	109.689
C2	C4	H13	110.917	C3	C1	O6	110.705
C3	C1	H7	109.689	C3	C1	H12	110.917
C3	O5	C4	110.588	C4	C2	O6	110.705
C4	C2	H8	109.689	C4	C2	H11	110.917
O5	C3	H10	109.815	O5	C3	H14	106.807
O5	C4	H9	109.815	O5	C4	H13	106.807
O6	C1	H7	109.815	O6	C1	H12	106.807
O6	C2	H8	109.815	O6	C2	H11	106.807
H7	C1	H12	108.850	H8	C2	H11	108.850
H9	C4	H13	108.850	H10	C3	H14	108.850

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: mPW1PW91/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	C	0.810
2	C	0.810
3	C	0.810
4	C	0.810
5	O	-0.600
6	O	-0.600
7	H	-0.192
8	H	-0.192
9	H	-0.192
10	H	-0.192
11	H	-0.318
12	H	-0.318
13	H	-0.318
14	H	-0.318

	x	y	z
x	7.669	-0.078	0.000
y	-0.078	8.088	0.000
z	0.000	0.000	9.509

<r²>	139.459
(<r²>)^1/2	11.809

All results from a given calculation for C4H8O2 (1,4-Dioxane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)