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	hartrees
Energy at 0K	-308.811546
Energy at 298.15K	-308.822949
HF Energy	-308.811546
Nuclear repulsion energy	243.827717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3753	3699	0.00
2	A_g	2975	2932	0.00
3	A_g	2912	2871	0.00
4	A_g	1497	1475	0.00
5	A_g	1469	1447	0.00
6	A_g	1425	1405	0.00
7	A_g	1361	1341	0.00
8	A_g	1245	1227	0.00
9	A_g	1036	1021	0.00
10	A_g	1031	1016	0.00
11	A_g	995	981	0.00
12	A_g	357	352	0.00
13	A_g	332	327	0.00
14	A_u	3034	2991	91.38
15	A_u	2939	2897	101.35
16	A_u	1305	1286	2.61
17	A_u	1194	1177	1.54
18	A_u	935	921	1.89
19	A_u	757	746	0.58
20	A_u	242	239	231.73
21	A_u	81	80	21.11
22	A_u	78	77	2.37
23	B_g	3009	2966	0.00
24	B_g	2941	2899	0.00
25	B_g	1297	1278	0.00
26	B_g	1266	1247	0.00
27	B_g	1153	1136	0.00
28	B_g	810	798	0.00
29	B_g	237	234	0.00
30	B_g	148	146	0.00
31	B_u	3753	3699	32.69
32	B_u	2985	2942	77.99
33	B_u	2912	2870	125.18
34	B_u	1503	1482	6.27
35	B_u	1477	1455	2.97
36	B_u	1430	1409	16.21
37	B_u	1289	1270	51.24
38	B_u	1193	1175	47.66
39	B_u	1021	1006	218.93
40	B_u	959	945	6.66
41	B_u	514	506	42.40
42	B_u	138	136	6.25

Atom	x (Å)	y (Å)	z (Å)
O1	1.496	2.678	0.000
O2	-1.496	-2.678	0.000
C3	1.496	1.243	0.000
C4	-1.496	-1.243	0.000
C5	0.052	0.764	0.000
C6	-0.052	-0.764	0.000
H7	2.415	2.974	0.000
H8	-2.415	-2.974	0.000
H9	-0.453	1.179	0.882
H10	-0.453	1.179	-0.882
H11	0.453	-1.179	0.882
H12	0.453	-1.179	-0.882
H13	-2.016	-0.850	-0.891
H14	-2.016	-0.850	0.891
H15	2.016	0.850	-0.891
H16	2.016	0.850	0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1353	1.4356	4.9319	2.3978	3.7741	0.9657	6.8735	2.6126	2.6126	4.0915	4.0915	5.0571	5.0571	2.0989	2.0989
O2	6.1353		4.9319	1.4356	3.7741	2.3978	6.8735	0.9657	4.0915	4.0915	2.6126	2.6126	2.0989	2.0989	5.0571	5.0571
C3	1.4356	4.9319		3.8895	1.5212	2.5343	1.9604	5.7514	2.1404	2.1404	2.7800	2.7800	4.1839	4.1839	1.1035	1.1035
C4	4.9319	1.4356	3.8895		2.5343	1.5212	5.7514	1.9604	2.7800	2.7800	2.1404	2.1404	1.1035	1.1035	4.1839	4.1839
C5	2.3978	3.7741	1.5212	2.5343		1.5312	3.2357	4.4788	1.0980	1.0980	2.1708	2.1708	2.7702	2.7702	2.1580	2.1580
C6	3.7741	2.3978	2.5343	1.5212	1.5312		4.4788	3.2357	2.1708	2.1708	1.0980	1.0980	2.1580	2.1580	2.7702	2.7702
H7	0.9657	6.8735	1.9604	5.7514	3.2357	4.4788		7.6625	3.4970	3.4970	4.6769	4.6769	5.9204	5.9204	2.3377	2.3377
H8	6.8735	0.9657	5.7514	1.9604	4.4788	3.2357	7.6625		4.6769	4.6769	3.4970	3.4970	2.3377	2.3377	5.9204	5.9204
H9	2.6126	4.0915	2.1404	2.7800	1.0980	2.1708	3.4970	4.6769		1.7645	2.5254	3.0808	3.1147	2.5608	3.0573	2.4905
H10	2.6126	4.0915	2.1404	2.7800	1.0980	2.1708	3.4970	4.6769	1.7645		3.0808	2.5254	2.5608	3.1147	2.4905	3.0573
H11	4.0915	2.6126	2.7800	2.1404	2.1708	1.0980	4.6769	3.4970	2.5254	3.0808		1.7645	3.0573	2.4905	3.1147	2.5608
H12	4.0915	2.6126	2.7800	2.1404	2.1708	1.0980	4.6769	3.4970	3.0808	2.5254	1.7645		2.4905	3.0573	2.5608	3.1147
H13	5.0571	2.0989	4.1839	1.1035	2.7702	2.1580	5.9204	2.3377	3.1147	2.5608	3.0573	2.4905		1.7818	4.3752	4.7241
H14	5.0571	2.0989	4.1839	1.1035	2.7702	2.1580	5.9204	2.3377	2.5608	3.1147	2.4905	3.0573	1.7818		4.7241	4.3752
H15	2.0989	5.0571	1.1035	4.1839	2.1580	2.7702	2.3377	5.9204	3.0573	2.4905	3.1147	2.5608	4.3752	4.7241		1.7818
H16	2.0989	5.0571	1.1035	4.1839	2.1580	2.7702	2.3377	5.9204	2.4905	3.0573	2.5608	3.1147	4.7241	4.3752	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.341	O1	C3	H15	110.835
O1	C3	H16	110.835	O2	C4	C6	108.341
O2	C4	H13	110.835	O2	C4	H14	110.835
C3	O1	H7	107.843	C3	C5	C6	112.245
C3	C5	H9	108.531	C3	C5	H10	108.531
C4	O2	H8	107.843	C4	C6	C5	112.245
C4	C6	H11	108.531	C4	C6	H12	108.531
C5	C3	H15	109.575	C5	C3	H16	109.575
C5	C6	H11	110.217	C5	C6	H12	110.217
C6	C4	H13	109.575	C6	C4	H14	109.575
C6	C5	H9	110.217	C6	C5	H10	110.217
H9	C5	H10	106.933	H11	C6	H12	106.933
H13	C4	H14	107.668	H15	C3	H16	107.668

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: B97D3/TZVP

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	O	-0.356
2	O	-0.356
3	C	-0.116
4	C	-0.116
5	C	-0.146
6	C	-0.146
7	H	0.259
8	H	0.259
9	H	0.096
10	H	0.096
11	H	0.096
12	H	0.096
13	H	0.084
14	H	0.084
15	H	0.084
16	H	0.084

	x	y	z
x	9.192	1.212	0.000
y	1.212	9.729	0.000
z	0.000	0.000	7.535

<r²>	287.394
(<r²>)^1/2	16.953

All results from a given calculation for C4H10O2 (1,4-Butanediol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)