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	hartrees
Energy at 0K	-308.609734
Energy at 298.15K	-308.621137
Nuclear repulsion energy	243.929395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3717	3692	0.00
2	A_g	2952	2931	0.00
3	A_g	2886	2866	0.00
4	A_g	1471	1460	0.00
5	A_g	1439	1429	0.00
6	A_g	1403	1394	0.00
7	A_g	1329	1319	0.00
8	A_g	1230	1222	0.00
9	A_g	1048	1041	0.00
10	A_g	1033	1026	0.00
11	A_g	1004	997	0.00
12	A_g	347	345	0.00
13	A_g	328	325	0.00
14	A_u	3008	2987	72.27
15	A_u	2910	2890	90.25
16	A_u	1276	1267	1.92
17	A_u	1172	1164	1.60
18	A_u	914	907	1.45
19	A_u	735	730	1.28
20	A_u	256	254	205.08
21	A_u	92	91	14.20
22	A_u	77	76	2.16
23	B_g	2983	2962	0.00
24	B_g	2911	2891	0.00
25	B_g	1269	1261	0.00
26	B_g	1240	1231	0.00
27	B_g	1134	1126	0.00
28	B_g	788	783	0.00
29	B_g	253	252	0.00
30	B_g	147	146	0.00
31	B_u	3717	3691	36.33
32	B_u	2961	2941	65.29
33	B_u	2886	2866	116.34
34	B_u	1476	1466	4.90
35	B_u	1449	1439	3.25
36	B_u	1406	1397	9.20
37	B_u	1264	1255	77.70
38	B_u	1171	1163	24.73
39	B_u	1034	1027	212.40
40	B_u	969	963	0.51
41	B_u	506	503	36.76
42	B_u	134	133	4.97

Atom	x (Å)	y (Å)	z (Å)
O1	1.503	2.667	0.000
O2	-1.503	-2.667	0.000
C3	1.503	1.236	0.000
C4	-1.503	-1.236	0.000
C5	0.059	0.762	0.000
C6	-0.059	-0.762	0.000
H7	2.427	2.962	0.000
H8	-2.427	-2.962	0.000
H9	-0.446	1.185	0.884
H10	-0.446	1.185	-0.884
H11	0.446	-1.185	0.884
H12	0.446	-1.185	-0.884
H13	-2.025	-0.838	-0.892
H14	-2.025	-0.838	0.892
H15	2.025	0.838	-0.892
H16	2.025	0.838	0.892

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1225	1.4303	4.9269	2.3905	3.7679	0.9701	6.8657	2.6032	2.6032	4.0910	4.0910	5.0522	5.0522	2.1008	2.1008
O2	6.1225		4.9269	1.4303	3.7679	2.3905	6.8657	0.9701	4.0910	4.0910	2.6032	2.6032	2.1008	2.1008	5.0522	5.0522
C3	1.4303	4.9269		3.8930	1.5207	2.5365	1.9578	5.7516	2.1413	2.1413	2.7861	2.7861	4.1889	4.1889	1.1077	1.1077
C4	4.9269	1.4303	3.8930		2.5365	1.5207	5.7516	1.9578	2.7861	2.7861	2.1413	2.1413	1.1077	1.1077	4.1889	4.1889
C5	2.3905	3.7679	1.5207	2.5365		1.5289	3.2330	4.4780	1.1021	1.1021	2.1735	2.1735	2.7743	2.7743	2.1606	2.1606
C6	3.7679	2.3905	2.5365	1.5207	1.5289		4.4780	3.2330	2.1735	2.1735	1.1021	1.1021	2.1606	2.1606	2.7743	2.7743
H7	0.9701	6.8657	1.9578	5.7516	3.2330	4.4780		7.6598	3.4924	3.4924	4.6807	4.6807	5.9211	5.9211	2.3395	2.3395
H8	6.8657	0.9701	5.7516	1.9578	4.4780	3.2330	7.6598		4.6807	4.6807	3.4924	3.4924	2.3395	2.3395	5.9211	5.9211
H9	2.6032	4.0910	2.1413	2.7861	1.1021	2.1735	3.4924	4.6807		1.7670	2.5333	3.0887	3.1205	2.5660	3.0630	2.4957
H10	2.6032	4.0910	2.1413	2.7861	1.1021	2.1735	3.4924	4.6807	1.7670		3.0887	2.5333	2.5660	3.1205	2.4957	3.0630
H11	4.0910	2.6032	2.7861	2.1413	2.1735	1.1021	4.6807	3.4924	2.5333	3.0887		1.7670	3.0630	2.4957	3.1205	2.5660
H12	4.0910	2.6032	2.7861	2.1413	2.1735	1.1021	4.6807	3.4924	3.0887	2.5333	1.7670		2.4957	3.0630	2.5660	3.1205
H13	5.0522	2.1008	4.1889	1.1077	2.7743	2.1606	5.9211	2.3395	3.1205	2.5660	3.0630	2.4957		1.7845	4.3826	4.7320
H14	5.0522	2.1008	4.1889	1.1077	2.7743	2.1606	5.9211	2.3395	2.5660	3.1205	2.4957	3.0630	1.7845		4.7320	4.3826
H15	2.1008	5.0522	1.1077	4.1889	2.1606	2.7743	2.3395	5.9211	3.0630	2.4957	3.1205	2.5660	4.3826	4.7320		1.7845
H16	2.1008	5.0522	1.1077	4.1889	2.1606	2.7743	2.3395	5.9211	2.4957	3.0630	2.5660	3.1205	4.7320	4.3826	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.166	O1	C3	H15	111.097
O1	C3	H16	111.097	O2	C4	C6	108.166
O2	C4	H13	111.097	O2	C4	H14	111.097
C3	O1	H7	107.753	C3	C5	C6	112.564
C3	C5	H9	108.400	C3	C5	H10	108.400
C4	O2	H8	107.753	C4	C6	C5	112.564
C4	C6	H11	108.400	C4	C6	H12	108.400
C5	C3	H15	109.576	C5	C3	H16	109.576
C5	C6	H11	110.348	C5	C6	H12	110.348
C6	C4	H13	109.576	C6	C4	H14	109.576
C6	C5	H9	110.348	C6	C5	H10	110.348
H9	C5	H10	106.573	H11	C6	H12	106.573
H13	C4	H14	107.318	H15	C3	H16	107.318

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

using model chemistry: PBEPBE/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	-0.306
2	O	-0.306
3	C	0.016
4	C	0.016
5	C	-0.153
6	C	-0.153
7	H	0.188
8	H	0.188
9	H	0.082
10	H	0.082
11	H	0.082
12	H	0.082
13	H	0.045
14	H	0.045
15	H	0.045
16	H	0.045

	x	y	z
x	9.635	1.376	0.000
y	1.376	10.043	0.000
z	0.000	0.000	7.599

<r²>	286.782
(<r²>)^1/2	16.935

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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