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	hartrees
Energy at 0K	-233.630435
Energy at 298.15K	-233.641666
Nuclear repulsion energy	193.145885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3682	11.33
2	A	3107	2992	55.46
3	A	3104	2988	22.82
4	A	3099	2984	83.78
5	A	3091	2976	24.20
6	A	3090	2975	16.15
7	A	3034	2921	37.68
8	A	3029	2916	12.83
9	A	3022	2909	29.13
10	A	2974	2863	56.56
11	A	1532	1475	17.50
12	A	1518	1461	7.65
13	A	1511	1454	1.61
14	A	1506	1450	4.21
15	A	1498	1442	1.26
16	A	1437	1383	29.26
17	A	1420	1367	9.06
18	A	1412	1359	17.36
19	A	1399	1347	2.54
20	A	1373	1322	3.84
21	A	1328	1279	0.15
22	A	1254	1207	16.69
23	A	1201	1156	0.96
24	A	1163	1119	2.38
25	A	1123	1081	7.43
26	A	1089	1048	127.36
27	A	973	937	0.12
28	A	953	918	6.13
29	A	931	897	0.55
30	A	903	870	8.66
31	A	822	791	7.40
32	A	491	473	8.81
33	A	421	405	2.94
34	A	359	346	19.06
35	A	316	304	109.91
36	A	261	251	5.09
37	A	245	236	19.41
38	A	221	213	1.40
39	A	120	116	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.004	-0.347
C2	-0.775	-0.705	0.225
C3	1.721	-0.756	0.034
C4	0.520	1.462	0.103
O5	-2.006	-0.114	-0.151
H6	0.349	-0.011	-1.440
H7	1.683	-1.797	-0.302
H8	2.609	-0.299	-0.413
H9	1.869	-0.765	1.120
H10	-0.348	2.033	-0.241
H11	0.568	1.539	1.197
H12	1.405	1.963	-0.298
H13	-0.817	-1.732	-0.149
H14	-0.687	-0.764	1.323
H15	-2.098	0.718	0.321

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5294	1.5268	1.5270	2.4698	1.0982	2.1817	2.1779	2.1793	2.1837	2.1797	2.1780	2.1607	2.1628	2.7318
C2	1.5294		2.5036	2.5273	1.4165	2.1253	2.7404	3.4670	2.7917	2.8100	2.7900	3.4849	1.0937	1.1026	1.9454
C3	1.5268	2.5036		2.5234	3.7864	2.1476	1.0947	1.0938	1.0961	3.4837	2.8190	2.7570	2.7258	2.7309	4.1035
C4	1.5270	2.5273	2.5234		2.9880	2.1405	3.4841	2.7806	2.7953	1.0944	1.0972	1.0939	3.4717	2.8100	2.7299
O5	2.4698	1.4165	3.7864	2.9880		2.6863	4.0573	4.6259	4.1296	2.7140	3.3432	3.9967	2.0073	2.0818	0.9611
H6	1.0982	2.1253	2.1476	2.1405	2.6863		2.5031	2.4996	3.0716	2.4704	3.0666	2.5135	2.4469	3.0449	3.1013
H7	2.1817	2.7404	1.0947	3.4841	4.0573	2.5031		1.7647	1.7672	4.3358	3.8233	3.7700	2.5057	3.0532	4.5833
H8	2.1779	3.4670	1.0938	2.7806	4.6259	2.4996	1.7647		1.7645	3.7699	3.1828	2.5643	3.7231	3.7533	4.8708
H9	2.1793	2.7917	1.0961	2.7953	4.1296	3.0716	1.7672	1.7645		3.8204	2.6466	3.1089	3.1246	2.5636	4.3095
H10	2.1837	2.8100	3.4837	1.0944	2.7140	2.4704	4.3358	3.7699	3.8204		1.7749	1.7563	3.7950	3.2217	2.2595
H11	2.1797	2.7900	2.8190	1.0972	3.3432	3.0666	3.8233	3.1828	2.6466	1.7749		1.7647	3.7988	2.6255	2.9240
H12	2.1780	3.4849	2.7570	1.0939	3.9967	2.5135	3.7700	2.5643	3.1089	1.7563	1.7647		4.3143	3.7996	3.7691
H13	2.1607	1.0937	2.7258	3.4717	2.0073	2.4469	2.5057	3.7231	3.1246	3.7950	3.7988	4.3143		1.7667	2.8039
H14	2.1628	1.1026	2.7309	2.8100	2.0818	3.0449	3.0532	3.7533	2.5636	3.2217	2.6255	3.7996	1.7667		2.2781
H15	2.7318	1.9454	4.1035	2.7299	0.9611	3.1013	4.5833	4.8708	4.3095	2.2595	2.9240	3.7691	2.8039	2.2781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.886	C1	C2	H13	109.807
C1	C2	H14	109.447	C1	C3	H7	111.592
C1	C3	H8	111.340	C1	C3	H9	111.312
C1	C4	H10	111.761	C1	C4	H11	111.273
C1	C4	H12	111.341	C2	C1	C3	110.010
C2	C1	C4	111.563	C2	C1	H6	106.821
C2	O5	H15	108.288	C3	C1	C4	111.446
C3	C1	H6	108.696	C4	C1	H6	108.137
O5	C2	H13	105.475	O5	C2	H14	110.848
H7	C3	H8	107.481	H7	C3	H9	107.534
H8	C3	H9	107.364	H10	C4	H11	108.170
H10	C4	H12	106.761	H11	C4	H12	107.304
H13	C2	H14	107.100

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: B3PW91/6-311G*

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	C	-0.266
2	C	-0.190
3	C	-0.647
4	C	-0.675
5	O	-0.558
6	H	0.219
7	H	0.223
8	H	0.226
9	H	0.214
10	H	0.216
11	H	0.214
12	H	0.230
13	H	0.220
14	H	0.187
15	H	0.387

	x	y	z	Total
	1.167	0.777	0.918	1.676
CHELPG
AIM
ESP

	x	y	z
x	7.803	-0.212	-0.021
y	-0.212	7.761	0.035
z	-0.021	0.035	6.764

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H10O (1-Propanol, 2-methyl-)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)