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	hartrees
Energy at 0K	-307.090631
Energy at 298.15K	-307.102339
Nuclear repulsion energy	243.586394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3564	3402	0.00
2	A_g	3081	2941	0.00
3	A_g	3006	2870	0.00
4	A_g	1592	1520	0.00
5	A_g	1554	1484	0.00
6	A_g	1477	1410	0.00
7	A_g	1401	1338	0.00
8	A_g	1289	1230	0.00
9	A_g	1081	1032	0.00
10	A_g	1074	1025	0.00
11	A_g	1018	972	0.00
12	A_g	369	352	0.00
13	A_g	323	308	0.00
14	A_u	3148	3005	57.13
15	A_u	3036	2898	113.08
16	A_u	1372	1309	5.18
17	A_u	1225	1170	0.94
18	A_u	986	942	2.33
19	A_u	790	754	1.84
20	A_u	302	288	292.00
21	A_u	108	103	21.28
22	A_u	78	75	2.18
23	B_g	3120	2979	0.00
24	B_g	3037	2899	0.00
25	B_g	1360	1298	0.00
26	B_g	1316	1256	0.00
27	B_g	1184	1130	0.00
28	B_g	856	817	0.00
29	B_g	297	283	0.00
30	B_g	157	149	0.00
31	B_u	3563	3402	0.41
32	B_u	3091	2951	42.22
33	B_u	3006	2870	90.23
34	B_u	1594	1522	5.78
35	B_u	1561	1490	8.45
36	B_u	1482	1415	7.38
37	B_u	1345	1284	69.60
38	B_u	1239	1183	54.45
39	B_u	1051	1003	156.22
40	B_u	998	952	1.29
41	B_u	512	488	48.73
42	B_u	136	130	8.69

Atom	x (Å)	y (Å)	z (Å)
O1	1.261	2.779	0.000
O2	-1.261	-2.779	0.000
C3	1.412	1.335	0.000
C4	-1.412	-1.335	0.000
C5	0.000	0.765	0.000
C6	0.000	-0.765	0.000
H7	2.164	3.182	0.000
H8	-2.164	-3.182	0.000
H9	-0.520	1.151	0.884
H10	-0.520	1.151	-0.884
H11	0.520	-1.151	0.884
H12	0.520	-1.151	-0.884
H13	-1.950	-0.972	-0.889
H14	-1.950	-0.972	0.889
H15	1.950	0.972	-0.889
H16	1.950	0.972	0.889

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1028	1.4518	4.9057	2.3757	3.7615	0.9892	6.8747	2.5693	2.5693	4.0958	4.0958	5.0174	5.0174	2.1280	2.1280
O2	6.1028		4.9057	1.4518	3.7615	2.3757	6.8747	0.9892	4.0958	4.0958	2.5693	2.5693	2.1280	2.1280	5.0174	5.0174
C3	1.4518	4.9057		3.8862	1.5227	2.5306	1.9946	5.7612	2.1327	2.1327	2.7854	2.7854	4.1738	4.1738	1.1009	1.1009
C4	4.9057	1.4518	3.8862		2.5306	1.5227	5.7612	1.9946	2.7854	2.7854	2.1327	2.1327	1.1009	1.1009	4.1738	4.1738
C5	2.3757	3.7615	1.5227	2.5306		1.5305	3.2442	4.5017	1.0959	1.0959	2.1738	2.1738	2.7594	2.7594	2.1536	2.1536
C6	3.7615	2.3757	2.5306	1.5227	1.5305		4.5017	3.2442	2.1738	2.1738	1.0959	1.0959	2.1536	2.1536	2.7594	2.7594
H7	0.9892	6.8747	1.9946	5.7612	3.2442	4.5017		7.6966	3.4799	3.4799	4.7185	4.7185	5.9145	5.9145	2.3915	2.3915
H8	6.8747	0.9892	5.7612	1.9946	4.5017	3.2442	7.6966		4.7185	4.7185	3.4799	3.4799	2.3915	2.3915	5.9145	5.9145
H9	2.5693	4.0958	2.1327	2.7854	1.0959	2.1738	3.4799	4.7185		1.7682	2.5266	3.0839	3.1148	2.5606	3.0463	2.4768
H10	2.5693	4.0958	2.1327	2.7854	1.0959	2.1738	3.4799	4.7185	1.7682		3.0839	2.5266	2.5606	3.1148	2.4768	3.0463
H11	4.0958	2.5693	2.7854	2.1327	2.1738	1.0959	4.7185	3.4799	2.5266	3.0839		1.7682	3.0463	2.4768	3.1148	2.5606
H12	4.0958	2.5693	2.7854	2.1327	2.1738	1.0959	4.7185	3.4799	3.0839	2.5266	1.7682		2.4768	3.0463	2.5606	3.1148
H13	5.0174	2.1280	4.1738	1.1009	2.7594	2.1536	5.9145	2.3915	3.1148	2.5606	3.0463	2.4768		1.7789	4.3587	4.7077
H14	5.0174	2.1280	4.1738	1.1009	2.7594	2.1536	5.9145	2.3915	2.5606	3.1148	2.4768	3.0463	1.7789		4.7077	4.3587
H15	2.1280	5.0174	1.1009	4.1738	2.1536	2.7594	2.3915	5.9145	3.0463	2.4768	3.1148	2.5606	4.3587	4.7077		1.7789
H16	2.1280	5.0174	1.1009	4.1738	2.1536	2.7594	2.3915	5.9145	2.4768	3.0463	2.5606	3.1148	4.7077	4.3587	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	105.984	O1	C3	H15	112.220
O1	C3	H16	112.220	O2	C4	C6	105.984
O2	C4	H13	112.220	O2	C4	H14	112.220
C3	O1	H7	108.097	C3	C5	C6	111.956
C3	C5	H9	107.952	C3	C5	H10	107.952
C4	O2	H8	108.097	C4	C6	C5	111.956
C4	C6	H11	107.952	C4	C6	H12	107.952
C5	C3	H15	109.290	C5	C3	H16	109.290
C5	C6	H11	110.631	C5	C6	H12	110.631
C6	C4	H13	109.290	C6	C4	H14	109.290
C6	C5	H9	110.631	C6	C5	H10	110.631
H9	C5	H10	107.558	H11	C6	H12	107.558
H13	C4	H14	107.786	H15	C3	H16	107.786

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

using model chemistry: mPW1PW91/3-21G

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	-0.575
2	O	-0.575
3	C	-0.167
4	C	-0.167
5	C	-0.452
6	C	-0.452
7	H	0.349
8	H	0.349
9	H	0.229
10	H	0.229
11	H	0.229
12	H	0.229
13	H	0.193
14	H	0.193
15	H	0.193
16	H	0.193

<r²>	284.895
(<r²>)^1/2	16.879

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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