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	hartrees
Energy at 0K	-119.039416
Energy at 298.15K	-119.047841
HF Energy	-119.039416
Nuclear repulsion energy	82.454017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3160	3160	44.11	86.75	0.59	0.74
2	A₁	3075	3075	46.73	20.26	0.58	0.73
3	A₁	3073	3073	0.18	292.31	0.03	0.05
4	A₁	1561	1561	7.82	6.92	0.74	0.85
5	A₁	1544	1544	0.01	50.64	0.75	0.86
6	A₁	1472	1472	5.54	2.50	0.73	0.85
7	A₁	1214	1214	1.96	5.09	0.55	0.71
8	A₁	905	905	1.23	12.27	0.28	0.44
9	A₁	383	383	0.21	0.25	0.08	0.15
10	A₂	3144	3144	0.00	5.57	0.75	0.86
11	A₂	1540	1540	0.00	44.36	0.75	0.86
12	A₂	1342	1342	0.00	16.59	0.75	0.86
13	A₂	946	946	0.00	0.03	0.75	0.86
14	A₂	218	218	0.00	0.00	0.75	0.86
15	B₁	3155	3155	91.48	33.13	0.75	0.86
16	B₁	3106	3106	4.42	149.27	0.75	0.86
17	B₁	1556	1556	17.81	0.14	0.75	0.86
18	B₁	1252	1252	0.54	1.20	0.75	0.86
19	B₁	779	779	5.11	0.19	0.75	0.86
20	B₁	277	277	0.00	0.01	0.75	0.86
21	B₂	3157	3157	28.03	54.48	0.75	0.86
22	B₂	3072	3072	30.27	2.39	0.75	0.86
23	B₂	1546	1546	4.12	0.17	0.75	0.86
24	B₂	1454	1454	8.43	5.06	0.75	0.86
25	B₂	1408	1408	2.15	1.12	0.75	0.86
26	B₂	1104	1104	0.84	7.57	0.75	0.86
27	B₂	965	965	4.37	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.594
C2	0.000	1.269	-0.262
C3	0.000	-1.269	-0.262
H4	0.878	0.000	1.251
H5	-0.878	0.000	1.251
H6	0.000	2.172	0.355
H7	0.000	-2.172	0.355
H8	0.884	1.301	-0.908
H9	-0.884	1.301	-0.908
H10	-0.884	-1.301	-0.908
H11	0.884	-1.301	-0.908

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10	H11
C1		1.5312	1.5312	1.0965	1.0965	2.1855	2.1855	2.1746	2.1746	2.1746	2.1746
C2	1.5312		2.5388	2.1614	2.1614	1.0937	3.4967	1.0952	1.0952	2.7935	2.7935
C3	1.5312	2.5388		2.1614	2.1614	3.4967	1.0937	2.7935	2.7935	1.0952	1.0952
H4	1.0965	2.1614	2.1614		1.7560	2.5086	2.5086	2.5202	3.0752	3.0752	2.5202
H5	1.0965	2.1614	2.1614	1.7560		2.5086	2.5086	3.0752	2.5202	2.5202	3.0752
H6	2.1855	1.0937	3.4967	2.5086	2.5086		4.3448	1.7708	1.7708	3.7997	3.7997
H7	2.1855	3.4967	1.0937	2.5086	2.5086	4.3448		3.7997	3.7997	1.7708	1.7708
H8	2.1746	1.0952	2.7935	2.5202	3.0752	1.7708	3.7997		1.7684	3.1455	2.6013
H9	2.1746	1.0952	2.7935	3.0752	2.5202	1.7708	3.7997	1.7684		2.6013	3.1455
H10	2.1746	2.7935	1.0952	3.0752	2.5202	3.7997	1.7708	3.1455	2.6013		1.7684
H11	2.1746	2.7935	1.0952	2.5202	3.0752	3.7997	1.7708	2.6013	3.1455	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.656	C1	C2	H8	110.689
C1	C2	H9	110.689	C1	C3	H7	111.656
C1	C3	H10	110.689	C1	C3	H11	110.689
C2	C1	C3	111.998	C2	C1	H4	109.571
C2	C1	H5	109.571	C3	C1	H4	109.571
C3	C1	H5	109.571	H4	C1	H5	106.403
H6	C2	H8	107.995	H6	C2	H9	107.995
H7	C3	H10	107.995	H7	C3	H11	107.995
H8	C2	H9	107.669	H10	C3	H11	107.669

All results from a given calculation for C₃H₈ (Propane)

using model chemistry: M06-2X/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
1	C	-0.287
2	C	-0.436
3	C	-0.436
4	H	0.145
5	H	0.145
6	H	0.147
7	H	0.147
8	H	0.144
9	H	0.144
10	H	0.144
11	H	0.144

<r²>	63.381
(<r²>)^1/2	7.961

All results from a given calculation for C3H8 (Propane)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₃H₈ (Propane)