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	hartrees
Energy at 0K	-568.992136
Energy at 298.15K
HF Energy	-568.992136
Nuclear repulsion energy	204.929736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3297	3297	2.40	125.13	0.18	0.31
2	A'	3256	3256	2.78	131.35	0.27	0.42
3	A'	3253	3253	0.01	81.49	0.47	0.64
4	A'	1567	1567	28.38	3.37	0.02	0.04
5	A'	1472	1472	27.82	45.94	0.15	0.26
6	A'	1369	1369	3.11	3.00	0.66	0.80
7	A'	1256	1256	13.13	2.85	0.20	0.34
8	A'	1157	1157	5.44	5.23	0.47	0.64
9	A'	1072	1072	6.03	13.99	0.14	0.25
10	A'	898	898	2.31	0.77	0.37	0.54
11	A'	888	888	52.88	20.58	0.05	0.10
12	A'	776	776	0.52	3.26	0.73	0.84
13	A'	627	627	0.64	8.26	0.24	0.38
14	A"	941	941	0.43	0.35	0.75	0.86
15	A"	840	840	40.57	0.02	0.75	0.86
16	A"	755	755	30.43	0.03	0.75	0.86
17	A"	626	626	16.53	0.28	0.75	0.86
18	A"	476	476	0.02	0.43	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.185
C2	-1.201	-0.068
C3	1.221	-0.032
N4	-0.736	-1.279
C5	0.639	-1.266
H6	-2.258	0.180
H7	2.274	0.221
H8	1.180	-2.208

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7351	1.7239	2.5718	2.5332	2.4720	2.4702	3.5919
C2	1.7351		2.4220	1.2978	2.1960	1.0862	3.4871	3.2011
C3	1.7239	2.4220		2.3206	1.3645	3.4859	1.0834	2.1760
N4	2.5718	1.2978	2.3206		1.3752	2.1088	3.3635	2.1289
C5	2.5332	2.1960	1.3645	1.3752		3.2385	2.2105	1.0856
H6	2.4720	1.0862	3.4859	2.1088	3.2385		4.5330	4.1860
H7	2.4702	3.4871	1.0834	3.3635	2.2105	4.5330		2.6640
H8	3.5919	3.2011	2.1760	2.1289	1.0856	4.1860	2.6640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.223	S1	C2	H6	120.620
S1	C3	C5	109.668	S1	C3	H7	121.578
C2	S1	C3	88.884	C2	N4	C5	110.447
C3	C5	N4	115.779	C3	C5	H8	124.891
N4	C2	H6	124.157	N4	C5	H8	119.330
C5	C3	H7	128.754

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: M06-2X/daug-cc-pVDZ

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	S	0.364
2	C	0.080
3	C	0.668
4	N	0.861
5	C	0.766
6	H	-0.856
7	H	-0.901
8	H	-0.982

	x	y	z	Total
	1.004	1.251	0.000	1.604
CHELPG
AIM
ESP

	x	y	z
x	9.665	-0.084	0.000
y	-0.084	10.335	0.000
z	0.000	0.000	5.894

<r²>	106.451
(<r²>)^1/2	10.317

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)