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	hartrees
Energy at 0K	-307.540900
Energy at 298.15K	-307.552098
Nuclear repulsion energy	265.415028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3116	2995	0.00
2	A_g	2986	2871	0.00
3	A_g	1462	1405	0.00
4	A_g	1417	1362	0.00
5	A_g	1325	1273	0.00
6	A_g	1133	1089	0.00
7	A_g	1050	1009	0.00
8	A_g	869	835	0.00
9	A_g	426	409	0.00
10	A_g	417	400	0.00
11	A_u	3114	2994	92.01
12	A_u	2980	2865	46.12
13	A_u	1444	1388	0.93
14	A_u	1383	1329	31.31
15	A_u	1278	1228	60.34
16	A_u	1187	1141	164.18
17	A_u	1095	1053	2.42
18	A_u	912	876	16.60
19	A_u	246	237	0.86
20	B_g	3113	2993	0.00
21	B_g	2991	2875	0.00
22	B_g	1441	1385	0.00
23	B_g	1337	1285	0.00
24	B_g	1228	1181	0.00
25	B_g	1168	1123	0.00
26	B_g	860	826	0.00
27	B_g	483	464	0.00
28	B_u	3114	2993	47.74
29	B_u	2994	2878	179.44
30	B_u	1455	1399	14.38
31	B_u	1392	1338	5.77
32	B_u	1310	1259	12.83
33	B_u	1066	1025	10.81
34	B_u	918	883	71.46
35	B_u	595	572	11.12
36	B_u	271	261	16.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	1.157
C2	0.000	0.757	-1.157
C3	0.000	-0.757	1.157
C4	0.000	-0.757	-1.157
O5	-0.641	-1.254	0.000
O6	0.641	1.254	0.000
H7	-1.045	1.124	1.201
H8	-1.045	1.124	-1.201
H9	1.045	-1.124	-1.201
H10	1.045	-1.124	1.201
H11	0.548	1.154	-2.023
H12	0.548	1.154	2.023
H13	-0.548	-1.154	-2.023
H14	-0.548	-1.154	2.023

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3136	1.5147	2.7653	2.4076	1.4129	1.1079	2.6045	3.1917	2.1521	3.2506	1.0986	3.7498	2.1683
C2	2.3136		2.7653	1.5147	2.4076	1.4129	2.6045	1.1079	2.1521	3.1917	1.0986	3.2506	2.1683	3.7498
C3	1.5147	2.7653		2.3136	1.4129	2.4076	2.1521	3.1917	2.6045	1.1079	3.7498	2.1683	3.2506	1.0986
C4	2.7653	1.5147	2.3136		1.4129	2.4076	3.1917	2.1521	1.1079	2.6045	2.1683	3.7498	1.0986	3.2506
O5	2.4076	2.4076	1.4129	1.4129		2.8175	2.6944	2.6944	2.0738	2.0738	3.3620	3.3620	2.0274	2.0274
O6	1.4129	1.4129	2.4076	2.4076	2.8175		2.0738	2.0738	2.6944	2.6944	2.0274	2.0274	3.3620	3.3620
H7	1.1079	2.6045	2.1521	3.1917	2.6944	2.0738		2.4014	3.8965	3.0685	3.5954	1.7924	3.9778	2.4715
H8	2.6045	1.1079	3.1917	2.1521	2.6944	2.0738	2.4014		3.0685	3.8965	1.7924	3.5954	2.4715	3.9778
H9	3.1917	2.1521	2.6045	1.1079	2.0738	2.6944	3.8965	3.0685		2.4014	2.4715	3.9778	1.7924	3.5954
H10	2.1521	3.1917	1.1079	2.6045	2.0738	2.6944	3.0685	3.8965	2.4014		3.9778	2.4715	3.5954	1.7924
H11	3.2506	1.0986	3.7498	2.1683	3.3620	2.0274	3.5954	1.7924	2.4715	3.9778		4.0454	2.5540	4.7842
H12	1.0986	3.2506	2.1683	3.7498	3.3620	2.0274	1.7924	3.5954	3.9778	2.4715	4.0454		4.7842	2.5540
H13	3.7498	2.1683	3.2506	1.0986	2.0274	3.3620	3.9778	2.4715	1.7924	3.5954	2.5540	4.7842		4.0454
H14	2.1683	3.7498	1.0986	3.2506	2.0274	3.3620	2.4715	3.9778	3.5954	1.7924	4.7842	2.5540	4.0454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.598	C1	C3	H10	109.309
C1	C3	H14	111.141	C1	O6	C2	109.915
C2	C4	O5	110.598	C2	C4	H9	109.309
C2	C4	H13	111.141	C3	C1	O6	110.598
C3	C1	H7	109.309	C3	C1	H12	111.141
C3	O5	C4	109.915	C4	C2	O6	110.598
C4	C2	H8	109.309	C4	C2	H11	111.141
O5	C3	H10	110.119	O5	C3	H14	106.987
O5	C4	H9	110.119	O5	C4	H13	106.987
O6	C1	H7	110.119	O6	C1	H12	106.987
O6	C2	H8	110.119	O6	C2	H11	106.987
H7	C1	H12	108.646	H8	C2	H11	108.646
H9	C4	H13	108.646	H10	C3	H14	108.646

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

using model chemistry: B1B95/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	0.116
2	C	0.116
3	C	0.116
4	C	0.116
5	O	-0.322
6	O	-0.322
7	H	0.018
8	H	0.018
9	H	0.018
10	H	0.018
11	H	0.026
12	H	0.026
13	H	0.026
14	H	0.026

	x	y	z
x	6.618	-0.235	0.000
y	-0.235	6.857	0.000
z	0.000	0.000	8.573

<r²>	138.408
(<r²>)^1/2	11.765

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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