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	hartrees
Energy at 0K	-306.929059
Energy at 298.15K	-306.940977
Nuclear repulsion energy	244.012261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	4063	3658	0.00
2	A_g	3219	2898	0.00
3	A_g	3203	2884	0.00
4	A_g	1674	1507	0.00
5	A_g	1652	1487	0.00
6	A_g	1591	1433	0.00
7	A_g	1525	1373	0.00
8	A_g	1339	1205	0.00
9	A_g	1160	1044	0.00
10	A_g	1125	1013	0.00
11	A_g	1105	995	0.00
12	A_g	388	350	0.00
13	A_g	353	318	0.00
14	A_u	3289	2962	197.65
15	A_u	3240	2917	66.69
16	A_u	1452	1307	2.69
17	A_u	1322	1190	8.92
18	A_u	1037	934	1.50
19	A_u	836	753	1.40
20	A_u	291	262	426.50
21	A_u	110	99	32.70
22	A_u	84	76	6.06
23	B_g	3263	2938	0.00
24	B_g	3242	2919	0.00
25	B_g	1439	1296	0.00
26	B_g	1408	1268	0.00
27	B_g	1284	1156	0.00
28	B_g	903	813	0.00
29	B_g	282	254	0.00
30	B_g	162	145	0.00
31	B_u	4062	3658	55.38
32	B_u	3222	2901	151.07
33	B_u	3203	2884	95.40
34	B_u	1676	1509	8.79
35	B_u	1657	1492	6.80
36	B_u	1589	1431	20.20
37	B_u	1439	1296	39.75
38	B_u	1292	1163	118.39
39	B_u	1150	1035	250.66
40	B_u	1046	942	7.19
41	B_u	550	495	56.71
42	B_u	149	134	11.72

Atom	x (Å)	y (Å)	z (Å)
O1	1.293	2.779	0.000
O2	-1.293	-2.779	0.000
C3	1.410	1.342	0.000
C4	-1.410	-1.342	0.000
C5	0.000	0.768	0.000
C6	0.000	-0.768	0.000
H7	2.129	3.237	0.000
H8	-2.129	-3.237	0.000
H9	-0.523	1.148	0.872
H10	-0.523	1.148	-0.872
H11	0.523	-1.148	0.872
H12	0.523	-1.148	-0.872
H13	-1.954	-1.013	-0.880
H14	-1.954	-1.013	0.880
H15	1.954	1.013	-0.880
H16	1.954	1.013	0.880

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1307	1.4425	4.9284	2.3907	3.7759	0.9528	6.9210	2.5919	2.5919	4.0957	4.0957	5.0693	5.0693	2.0818	2.0818
O2	6.1307		4.9284	1.4425	3.7759	2.3907	6.9210	0.9528	4.0957	4.0957	2.5919	2.5919	2.0818	2.0818	5.0693	5.0693
C3	1.4425	4.9284		3.8929	1.5222	2.5379	2.0267	5.7866	2.1290	2.1290	2.7829	2.7829	4.1997	4.1997	1.0860	1.0860
C4	4.9284	1.4425	3.8929		2.5379	1.5222	5.7866	2.0267	2.7829	2.7829	2.1290	2.1290	1.0860	1.0860	4.1997	4.1997
C5	2.3907	3.7759	1.5222	2.5379		1.5367	3.2595	4.5356	1.0848	1.0848	2.1688	2.1688	2.7868	2.7868	2.1573	2.1573
C6	3.7759	2.3907	2.5379	1.5222	1.5367		4.5356	3.2595	2.1688	2.1688	1.0848	1.0848	2.1573	2.1573	2.7868	2.7868
H7	0.9528	6.9210	2.0267	5.7866	3.2595	4.5356		7.7479	3.4861	3.4861	4.7500	4.7500	5.9584	5.9584	2.3984	2.3984
H8	6.9210	0.9528	5.7866	2.0267	4.5356	3.2595	7.7479		4.7500	4.7500	3.4861	3.4861	2.3984	2.3984	5.9584	5.9584
H9	2.5919	4.0957	2.1290	2.7829	1.0848	2.1688	3.4861	4.7500		1.7434	2.5219	3.0658	3.1284	2.5917	3.0368	2.4804
H10	2.5919	4.0957	2.1290	2.7829	1.0848	2.1688	3.4861	4.7500	1.7434		3.0658	2.5219	2.5917	3.1284	2.4804	3.0368
H11	4.0957	2.5919	2.7829	2.1290	2.1688	1.0848	4.7500	3.4861	2.5219	3.0658		1.7434	3.0368	2.4804	3.1284	2.5917
H12	4.0957	2.5919	2.7829	2.1290	2.1688	1.0848	4.7500	3.4861	3.0658	2.5219	1.7434		2.4804	3.0368	2.5917	3.1284
H13	5.0693	2.0818	4.1997	1.0860	2.7868	2.1573	5.9584	2.3984	3.1284	2.5917	3.0368	2.4804		1.7609	4.4021	4.7412
H14	5.0693	2.0818	4.1997	1.0860	2.7868	2.1573	5.9584	2.3984	2.5917	3.1284	2.4804	3.0368	1.7609		4.7412	4.4021
H15	2.0818	5.0693	1.0860	4.1997	2.1573	2.7868	2.3984	5.9584	3.0368	2.4804	3.1284	2.5917	4.4021	4.7412		1.7609
H16	2.0818	5.0693	1.0860	4.1997	2.1573	2.7868	2.3984	5.9584	2.4804	3.0368	2.5917	3.1284	4.7412	4.4021	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.460	O1	C3	H15	110.040
O1	C3	H16	110.040	O2	C4	C6	107.460
O2	C4	H13	110.040	O2	C4	H14	110.040
C3	O1	H7	114.022	C3	C5	C6	112.128
C3	C5	H9	108.331	C3	C5	H10	108.331
C4	O2	H8	114.022	C4	C6	C5	112.128
C4	C6	H11	108.331	C4	C6	H12	108.331
C5	C3	H15	110.486	C5	C3	H16	110.486
C5	C6	H11	110.463	C5	C6	H12	110.463
C6	C4	H13	110.486	C6	C4	H14	110.486
C6	C5	H9	110.463	C6	C5	H10	110.463
H9	C5	H10	106.950	H11	C6	H12	106.950
H13	C4	H14	108.332	H15	C3	H16	108.332

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

using model chemistry: HF/SDD

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	-0.646
2	O	-0.646
3	C	-0.116
4	C	-0.116
5	C	-0.285
6	C	-0.285
7	H	0.392
8	H	0.392
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.154
14	H	0.154
15	H	0.154
16	H	0.154

	x	y	z
x	6.995	0.997	0.000
y	0.997	7.795	0.000
z	0.000	0.000	5.654

<r²>	287.941
(<r²>)^1/2	16.969

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

using model chemistry: HF/SDD

States and conformations

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