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	hartrees
Energy at 0K	-60.463103
Energy at 298.15K	-60.474656
Nuclear repulsion energy	140.898430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3871	3705	0.00
2	A_g	3078	2946	0.00
3	A_g	3015	2886	0.00
4	A_g	1519	1454	0.00
5	A_g	1486	1423	0.00
6	A_g	1466	1403	0.00
7	A_g	1375	1316	0.00
8	A_g	1266	1212	0.00
9	A_g	1109	1061	0.00
10	A_g	1071	1025	0.00
11	A_g	1049	1004	0.00
12	A_g	348	333	0.00
13	A_g	327	313	0.00
14	A_u	3147	3013	107.25
15	A_u	3054	2924	122.60
16	A_u	1309	1253	2.97
17	A_u	1208	1157	4.23
18	A_u	929	889	2.15
19	A_u	740	708	2.76
20	A_u	313	300	281.76
21	A_u	93	89	19.24
22	A_u	80	77	2.89
23	B_g	3123	2989	0.00
24	B_g	3053	2922	0.00
25	B_g	1301	1245	0.00
26	B_g	1271	1216	0.00
27	B_g	1147	1098	0.00
28	B_g	793	759	0.00
29	B_g	308	295	0.00
30	B_g	149	143	0.00
31	B_u	3871	3705	45.48
32	B_u	3083	2951	73.90
33	B_u	3016	2887	149.02
34	B_u	1522	1456	11.03
35	B_u	1494	1430	5.39
36	B_u	1455	1393	13.07
37	B_u	1295	1239	121.97
38	B_u	1200	1149	28.71
39	B_u	1106	1058	197.19
40	B_u	1009	965	2.01
41	B_u	506	485	40.97
42	B_u	129	124	7.06

Atom	x (Å)	y (Å)	z (Å)
O1	1.507	2.670	0.000
O2	-1.507	-2.670	0.000
C3	1.507	1.243	0.000
C4	-1.507	-1.243	0.000
C5	0.052	0.768	0.000
C6	-0.052	-0.768	0.000
H7	2.429	2.966	0.000
H8	-2.429	-2.966	0.000
H9	-0.452	1.189	0.886
H10	-0.452	1.189	-0.886
H11	0.452	-1.189	0.886
H12	0.452	-1.189	-0.886
H13	-2.027	-0.845	-0.895
H14	-2.027	-0.845	0.895
H15	2.027	0.845	-0.895
H16	2.027	0.845	0.895

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1309	1.4269	4.9383	2.3946	3.7741	0.9683	6.8733	2.6106	2.6106	4.0969	4.0969	5.0633	5.0633	2.0977	2.0977
O2	6.1309		4.9383	1.4269	3.7741	2.3946	6.8733	0.9683	4.0969	4.0969	2.6106	2.6106	2.0977	2.0977	5.0633	5.0633
C3	1.4269	4.9383		3.9062	1.5304	2.5438	1.9540	5.7617	2.1506	2.1506	2.7946	2.7946	4.2005	4.2005	1.1087	1.1087
C4	4.9383	1.4269	3.9062		2.5438	1.5304	5.7617	1.9540	2.7946	2.7946	2.1506	2.1506	1.1087	1.1087	4.2005	4.2005
C5	2.3946	3.7741	1.5304	2.5438		1.5387	3.2373	4.4822	1.1031	1.1031	2.1846	2.1846	2.7788	2.7788	2.1694	2.1694
C6	3.7741	2.3946	2.5438	1.5304	1.5387		4.4822	3.2373	2.1846	2.1846	1.1031	1.1031	2.1694	2.1694	2.7788	2.7788
H7	0.9683	6.8733	1.9540	5.7617	3.2373	4.4822		7.6663	3.4987	3.4987	4.6852	4.6852	5.9305	5.9305	2.3365	2.3365
H8	6.8733	0.9683	5.7617	1.9540	4.4822	3.2373	7.6663		4.6852	4.6852	3.4987	3.4987	2.3365	2.3365	5.9305	5.9305
H9	2.6106	4.0969	2.1506	2.7946	1.1031	2.1846	3.4987	4.6852		1.7728	2.5433	3.1002	3.1286	2.5720	3.0715	2.5023
H10	2.6106	4.0969	2.1506	2.7946	1.1031	2.1846	3.4987	4.6852	1.7728		3.1002	2.5433	2.5720	3.1286	2.5023	3.0715
H11	4.0969	2.6106	2.7946	2.1506	2.1846	1.1031	4.6852	3.4987	2.5433	3.1002		1.7728	3.0715	2.5023	3.1286	2.5720
H12	4.0969	2.6106	2.7946	2.1506	2.1846	1.1031	4.6852	3.4987	3.1002	2.5433	1.7728		2.5023	3.0715	2.5720	3.1286
H13	5.0633	2.0977	4.2005	1.1087	2.7788	2.1694	5.9305	2.3365	3.1286	2.5720	3.0715	2.5023		1.7897	4.3915	4.7421
H14	5.0633	2.0977	4.2005	1.1087	2.7788	2.1694	5.9305	2.3365	2.5720	3.1286	2.5023	3.0715	1.7897		4.7421	4.3915
H15	2.0977	5.0633	1.1087	4.2005	2.1694	2.7788	2.3365	5.9305	3.0715	2.5023	3.1286	2.5720	4.3915	4.7421		1.7897
H16	2.0977	5.0633	1.1087	4.2005	2.1694	2.7788	2.3365	5.9305	2.5023	3.0715	2.5720	3.1286	4.7421	4.3915	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.088	O1	C3	H15	111.025
O1	C3	H16	111.025	O2	C4	C6	108.088
O2	C4	H13	111.025	O2	C4	H14	111.025
C3	O1	H7	107.799	C3	C5	C6	111.960
C3	C5	H9	108.401	C3	C5	H10	108.401
C4	O2	H8	107.799	C4	C6	C5	111.960
C4	C6	H11	108.401	C4	C6	H12	108.401
C5	C3	H15	109.534	C5	C3	H16	109.534
C5	C6	H11	110.486	C5	C6	H12	110.486
C6	C4	H13	109.534	C6	C4	H14	109.534
C6	C5	H9	110.486	C6	C5	H10	110.486
H9	C5	H10	106.940	H11	C6	H12	106.940
H13	C4	H14	107.624	H15	C3	H16	107.624

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

using model chemistry: B1B95/CEP-31G*

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	-0.436
2	O	-0.436
3	C	-0.226
4	C	-0.226
5	C	-0.198
6	C	-0.198
7	H	0.380
8	H	0.380
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112

	x	y	z
x	8.005	1.298	0.000
y	1.298	8.257	0.000
z	0.000	0.000	5.978

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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