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	hartrees
Energy at 0K	-233.582881
Energy at 298.15K	-233.594070
Nuclear repulsion energy	193.229442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3593	8.02
2	A	3151	3015	31.71
3	A	3148	3011	16.92
4	A	3130	2994	45.95
5	A	3121	2986	37.48
6	A	3078	2945	30.06
7	A	3064	2931	29.33
8	A	3059	2927	23.53
9	A	3045	2913	19.18
10	A	3021	2890	22.22
11	A	1534	1468	6.64
12	A	1522	1456	12.24
13	A	1520	1454	1.75
14	A	1519	1453	4.49
15	A	1504	1439	0.55
16	A	1441	1379	36.48
17	A	1429	1367	16.63
18	A	1424	1362	8.71
19	A	1407	1346	3.39
20	A	1356	1297	2.36
21	A	1334	1277	5.32
22	A	1273	1217	5.50
23	A	1198	1146	21.48
24	A	1146	1096	22.43
25	A	1104	1057	73.41
26	A	1062	1016	1.88
27	A	1013	969	18.17
28	A	987	944	10.51
29	A	937	897	8.38
30	A	824	789	5.49
31	A	780	746	0.57
32	A	497	476	14.41
33	A	463	442	7.26
34	A	374	358	14.61
35	A	308	295	109.46
36	A	254	243	0.45
37	A	235	225	1.87
38	A	218	208	0.07
39	A	117	112	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.516	1.407	0.057
H2	-0.646	1.425	1.018
C3	-1.800	-0.659	-0.005
H4	-1.949	-0.719	1.082
H5	-1.821	-1.682	-0.398
C6	-0.482	0.037	-0.332
H7	-0.361	0.074	-1.423
C8	0.726	-0.689	0.269
H9	0.706	-1.738	-0.055
H10	0.610	-0.709	1.365
C11	2.060	-0.048	-0.101
H12	2.232	-0.096	-1.183
H13	2.075	1.007	0.189
H14	2.897	-0.555	0.393
H15	-2.640	-0.104	-0.434

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9693	2.4329	2.7613	3.3838	1.4249	1.9979	2.4454	3.3764	2.7302	2.9636	3.3692	2.6255	3.9515	2.6521
H2	0.9693		2.5920	2.5099	3.6105	1.9429	2.8038	2.6282	3.6031	2.4995	3.2778	3.9291	2.8747	4.1063	2.9019
C3	2.4329	2.5920		1.0988	1.0962	1.5258	2.1491	2.5406	2.7288	2.7717	3.9093	4.2384	4.2220	4.7146	1.0946
H4	2.7613	2.5099	1.0988		1.7705	2.1738	3.0705	2.7963	3.0633	2.5746	4.2342	4.7967	4.4690	4.8980	1.7759
H5	3.3838	3.6105	1.0962	1.7705		2.1796	2.5029	2.8137	2.5505	3.1560	4.2213	4.4227	4.7697	4.9143	1.7782
C6	1.4249	1.9429	1.5258	2.1738	2.1796		1.0980	1.5318	2.1538	2.1508	2.5541	2.8476	2.7839	3.5060	2.1650
H7	1.9979	2.8038	2.1491	3.0705	2.5029	1.0980		2.1505	2.5085	3.0534	2.7611	2.6096	3.0660	3.7819	2.4908
C8	2.4454	2.6282	2.5406	2.7963	2.8137	1.5318	2.1505		1.0988	1.1019	1.5256	2.1749	2.1680	2.1786	3.4878
H9	3.3764	3.6031	2.7288	3.0633	2.5505	2.1538	2.5085	1.0988		1.7563	2.1661	2.5102	3.0771	2.5298	3.7430
H10	2.7302	2.4995	2.7717	2.5746	3.1560	2.1508	3.0534	1.1019	1.7563		2.1654	3.0823	2.5441	2.4902	3.7630
C11	2.9636	3.2778	3.9093	4.2342	4.2213	2.5541	2.7611	1.5256	2.1661	2.1654		1.0968	1.0943	1.0956	4.7124
H12	3.3692	3.9291	4.2384	4.7967	4.4227	2.8476	2.6096	2.1749	2.5102	3.0823	1.0968		1.7671	1.7707	4.9295
H13	2.6255	2.8747	4.2220	4.4690	4.7697	2.7839	3.0660	2.1680	3.0771	2.5441	1.0943	1.7671		1.7767	4.8839
H14	3.9515	4.1063	4.7146	4.8980	4.9143	3.5060	3.7819	2.1786	2.5298	2.4902	1.0956	1.7707	1.7767		5.6164
H15	2.6521	2.9019	1.0946	1.7759	1.7782	2.1650	2.4908	3.4878	3.7430	3.7630	4.7124	4.9295	4.8839	5.6164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.035	O1	C6	H7	103.974
O1	C6	C8	111.550	H2	O1	C6	106.941
C3	C6	H7	108.897	C3	C6	C8	112.390
H4	C3	H5	107.530	H4	C3	C6	110.785
H4	C3	H15	108.126	H5	C3	C6	111.413
H5	C3	H15	108.525	C6	C3	H15	110.344
C6	C8	H9	108.803	C6	C8	H10	108.400
C6	C8	C11	113.312	H7	C6	C8	108.594
C8	C11	H12	111.007	C8	C11	H13	110.610
C8	C11	H14	111.380	H9	C8	H10	105.899
H9	C8	C11	110.190	H10	C8	C11	109.953
H12	C11	H13	107.508	H12	C11	H14	107.738
H13	C11	H14	108.454

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.623	-0.642
2	H	0.393	0.403
3	C	-0.524	-0.670
4	H	0.153	0.152
5	H	0.167	0.155
6	C	0.101	0.436
7	H	0.163	0.051
8	C	-0.318	-0.111
9	H	0.158	0.043
10	H	0.143	0.047
11	C	-0.507	-0.263
12	H	0.165	0.068
13	H	0.182	0.073
14	H	0.163	0.078
15	H	0.183	0.179

	x	y	z	Total
	-0.183	-1.233	1.002	1.600
CHELPG
AIM
ESP	-0.177	-1.220	0.991	1.582

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.087
(<r²>)^1/2	12.087

All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)