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	hartrees
Energy at 0K	-308.902262
Energy at 298.15K	-308.913952
HF Energy	-308.902262
Nuclear repulsion energy	245.715705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3922	3749	0.00
2	A_g	3054	2919	0.00
3	A_g	2999	2867	0.00
4	A_g	1539	1471	0.00
5	A_g	1508	1442	0.00
6	A_g	1472	1407	0.00
7	A_g	1400	1338	0.00
8	A_g	1280	1223	0.00
9	A_g	1107	1059	0.00
10	A_g	1071	1024	0.00
11	A_g	1052	1006	0.00
12	A_g	366	350	0.00
13	A_g	344	329	0.00
14	A_u	3112	2975	80.42
15	A_u	3030	2896	82.30
16	A_u	1339	1280	1.37
17	A_u	1233	1178	2.98
18	A_u	964	921	1.72
19	A_u	772	738	0.81
20	A_u	266	255	221.97
21	A_u	110	105	18.36
22	A_u	82	78	2.11
23	B_g	3089	2953	0.00
24	B_g	3031	2898	0.00
25	B_g	1329	1271	0.00
26	B_g	1301	1244	0.00
27	B_g	1191	1139	0.00
28	B_g	832	795	0.00
29	B_g	263	251	0.00
30	B_g	161	154	0.00
31	B_u	3921	3749	65.82
32	B_u	3061	2926	66.45
33	B_u	2999	2867	109.70
34	B_u	1542	1474	6.60
35	B_u	1517	1450	3.79
36	B_u	1471	1406	9.97
37	B_u	1323	1264	80.98
38	B_u	1224	1170	39.43
39	B_u	1102	1054	215.47
40	B_u	1005	961	1.26
41	B_u	531	508	37.73
42	B_u	140	134	5.68

Atom	x (Å)	y (Å)	z (Å)
O1	1.493	2.656	0.000
O2	-1.493	-2.656	0.000
C3	1.493	1.237	0.000
C4	-1.493	-1.237	0.000
C5	0.055	0.760	0.000
C6	-0.055	-0.760	0.000
H7	2.400	2.961	0.000
H8	-2.400	-2.961	0.000
H9	-0.446	1.176	0.877
H10	-0.446	1.176	-0.877
H11	0.446	-1.176	0.877
H12	0.446	-1.176	-0.877
H13	-2.012	-0.850	-0.885
H14	-2.012	-0.850	0.885
H15	2.012	0.850	-0.885
H16	2.012	0.850	0.885

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0926	1.4185	4.9056	2.3795	3.7494	0.9571	6.8334	2.5916	2.5916	4.0676	4.0676	5.0349	5.0349	2.0767	2.0767
O2	6.0926		4.9056	1.4185	3.7494	2.3795	6.8334	0.9571	4.0676	4.0676	2.5916	2.5916	2.0767	2.0767	5.0349	5.0349
C3	1.4185	4.9056		3.8773	1.5151	2.5261	1.9479	5.7249	2.1285	2.1285	2.7727	2.7727	4.1735	4.1735	1.0965	1.0965
C4	4.9056	1.4185	3.8773		2.5261	1.5151	5.7249	1.9479	2.7727	2.7727	2.1285	2.1285	1.0965	1.0965	4.1735	4.1735
C5	2.3795	3.7494	1.5151	2.5261		1.5231	3.2163	4.4573	1.0924	1.0924	2.1606	2.1606	2.7647	2.7647	2.1494	2.1494
C6	3.7494	2.3795	2.5261	1.5151	1.5231		4.4573	3.2163	2.1606	2.1606	1.0924	1.0924	2.1494	2.1494	2.7647	2.7647
H7	0.9571	6.8334	1.9479	5.7249	3.2163	4.4573		7.6226	3.4717	3.4717	4.6584	4.6584	5.8962	5.8962	2.3217	2.3217
H8	6.8334	0.9571	5.7249	1.9479	4.4573	3.2163	7.6226		4.6584	4.6584	3.4717	3.4717	2.3217	2.3217	5.8962	5.8962
H9	2.5916	4.0676	2.1285	2.7727	1.0924	2.1606	3.4717	4.6584		1.7546	2.5149	3.0664	3.1082	2.5604	3.0413	2.4787
H10	2.5916	4.0676	2.1285	2.7727	1.0924	2.1606	3.4717	4.6584	1.7546		3.0664	2.5149	2.5604	3.1082	2.4787	3.0413
H11	4.0676	2.5916	2.7727	2.1285	2.1606	1.0924	4.6584	3.4717	2.5149	3.0664		1.7546	3.0413	2.4787	3.1082	2.5604
H12	4.0676	2.5916	2.7727	2.1285	2.1606	1.0924	4.6584	3.4717	3.0664	2.5149	1.7546		2.4787	3.0413	2.5604	3.1082
H13	5.0349	2.0767	4.1735	1.0965	2.7647	2.1494	5.8962	2.3217	3.1082	2.5604	3.0413	2.4787		1.7699	4.3674	4.7124
H14	5.0349	2.0767	4.1735	1.0965	2.7647	2.1494	5.8962	2.3217	2.5604	3.1082	2.4787	3.0413	1.7699		4.7124	4.3674
H15	2.0767	5.0349	1.0965	4.1735	2.1494	2.7647	2.3217	5.8962	3.0413	2.4787	3.1082	2.5604	4.3674	4.7124		1.7699
H16	2.0767	5.0349	1.0965	4.1735	2.1494	2.7647	2.3217	5.8962	2.4787	3.0413	2.5604	3.1082	4.7124	4.3674	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.369	O1	C3	H15	110.678
O1	C3	H16	110.678	O2	C4	C6	108.369
O2	C4	H13	110.678	O2	C4	H14	110.678
C3	O1	H7	108.602	C3	C5	C6	112.499
C3	C5	H9	108.343	C3	C5	H10	108.343
C4	O2	H8	108.602	C4	C6	C5	112.499
C4	C6	H11	108.343	C4	C6	H12	108.343
C5	C3	H15	109.742	C5	C3	H16	109.742
C5	C6	H11	110.307	C5	C6	H12	110.307
C6	C4	H13	109.742	C6	C4	H14	109.742
C6	C5	H9	110.307	C6	C5	H10	110.307
H9	C5	H10	106.850	H11	C6	H12	106.850
H13	C4	H14	107.625	H15	C3	H16	107.625

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.322
2	O	-0.322
3	C	0.032
4	C	0.032
5	C	-0.177
6	C	-0.177
7	H	0.184
8	H	0.184
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092
13	H	0.049
14	H	0.049
15	H	0.049
16	H	0.049

	x	y	z
x	8.979	1.143	0.000
y	1.143	9.354	0.000
z	0.000	0.000	7.264

<r²>	283.119
(<r²>)^1/2	16.826

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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