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	hartrees
Energy at 0K	-569.043255
Energy at 298.15K
HF Energy	-569.043255
Nuclear repulsion energy	205.408175

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'	3294	3167	1.64	125.08	0.21	0.34
2	A'	3250	3124	0.92	137.59	0.21	0.34
3	A'	3248	3122	3.20	84.04	0.71	0.83
4	A'	1566	1505	27.42	1.11	0.08	0.15
5	A'	1483	1425	25.12	31.37	0.23	0.37
6	A'	1369	1316	2.55	2.25	0.74	0.85
7	A'	1250	1202	12.78	2.10	0.49	0.66
8	A'	1163	1118	5.86	7.08	0.58	0.74
9	A'	1068	1026	6.43	11.31	0.28	0.44
10	A'	891	857	11.58	8.47	0.18	0.31
11	A'	880	846	41.69	5.20	0.16	0.28
12	A'	774	744	0.53	5.29	0.73	0.85
13	A'	623	599	0.69	9.43	0.38	0.55
14	A"	914	878	0.25	1.30	0.75	0.86
15	A"	812	781	42.88	0.23	0.75	0.86
16	A"	735	707	19.09	2.03	0.75	0.86
17	A"	621	597	14.56	0.83	0.75	0.86
18	A"	476	458	0.03	0.30	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.183
C2	-1.194	-0.069
C3	1.217	-0.030
N4	-0.734	-1.281
C5	0.634	-1.262
H6	-2.254	0.179
H7	2.272	0.223
H8	1.180	-2.203

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7301	1.7179	2.5711	2.5260	2.4682	2.4663	3.5858
C2	1.7301		2.4114	1.2971	2.1833	1.0886	3.4785	3.1924
C3	1.7179	2.4114		2.3173	1.3633	3.4775	1.0850	2.1738
N4	2.5711	1.2971	2.3173		1.3676	2.1081	3.3610	2.1237
C5	2.5260	2.1833	1.3633	1.3676		3.2277	2.2112	1.0878
H6	2.4682	1.0886	3.4775	2.1081	3.2277		4.5266	4.1792
H7	2.4663	3.4785	1.0850	3.3610	2.2112	4.5266		2.6610
H8	3.5858	3.1924	2.1738	2.1237	1.0878	4.1792	2.6610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.534	S1	C2	H6	120.528
S1	C3	C5	109.594	S1	C3	H7	121.613
C2	S1	C3	88.752	C2	N4	C5	110.011
C3	C5	N4	116.110	C3	C5	H8	124.581
N4	C2	H6	123.939	N4	C5	H8	119.309
C5	C3	H7	128.793

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: B1B95/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	0.143
2	C	-0.014
3	C	-0.174
4	N	-0.187
5	C	0.127
6	H	0.051
7	H	0.038
8	H	0.017

	x	y	z	Total
	0.885	1.127	0.000	1.433
CHELPG
AIM
ESP

	x	y	z
x	8.453	-0.197	0.000
y	-0.197	8.855	0.000
z	0.000	0.000	3.398

<r²>	105.577
(<r²>)^1/2	10.275

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)