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	hartrees
Energy at 0K	-117.829402
Energy at 298.15K
HF Energy	-117.829402
Nuclear repulsion energy	70.867847

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'	3269	3122	20.29	63.45	0.63	0.77
2	A'	3187	3043	5.91	141.35	0.12	0.21
3	A'	3177	3033	33.83	10.45	0.64	0.78
4	A'	3156	3013	6.62	92.51	0.70	0.83
5	A'	3064	2925	23.83	145.99	0.03	0.06
6	A'	1761	1682	10.25	13.39	0.11	0.19
7	A'	1522	1453	11.89	15.96	0.71	0.83
8	A'	1472	1406	1.07	26.17	0.56	0.72
9	A'	1430	1366	1.41	7.65	0.73	0.85
10	A'	1338	1278	0.31	17.35	0.46	0.63
11	A'	1205	1151	0.36	3.15	0.75	0.86
12	A'	953	910	6.40	2.03	0.33	0.49
13	A'	947	904	0.23	3.65	0.19	0.33
14	A'	419	400	0.95	1.22	0.43	0.60
15	A"	3124	2982	21.77	96.79	0.75	0.86
16	A"	1509	1441	7.20	16.96	0.75	0.86
17	A"	1080	1031	0.66	0.48	0.75	0.86
18	A"	1040	993	11.32	0.40	0.75	0.86
19	A"	944	901	42.04	0.38	0.75	0.86
20	A"	591	565	11.27	13.04	0.75	0.86
21	A"	211	202	0.53	2.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.134	-0.498	0.000
C2	0.000	0.474	0.000
C3	1.287	0.144	0.000
H4	1.607	-0.894	0.000
H5	2.069	0.895	0.000
H6	-0.272	1.528	0.000
H7	-0.775	-1.529	0.000
H8	-1.774	-0.360	0.878
H9	-1.774	-0.360	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4936	2.5049	2.7694	3.4932	2.2017	1.0923	1.0952	1.0952
C2	1.4936		1.3289	2.1104	2.1118	1.0887	2.1479	2.1476	2.1476
C3	2.5049	1.3289		1.0863	1.0844	2.0851	2.6555	3.2239	3.2239
H4	2.7694	2.1104	1.0863		1.8480	3.0657	2.4647	3.5333	3.5333
H5	3.4932	2.1118	1.0844	1.8480		2.4257	3.7372	4.1370	4.1370
H6	2.2017	1.0887	2.0851	3.0657	2.4257		3.0985	2.5669	2.5669
H7	1.0923	2.1479	2.6555	2.4647	3.7372	3.0985		1.7713	1.7713
H8	1.0952	2.1476	3.2239	3.5333	4.1370	2.5669	1.7713		1.7564
H9	1.0952	2.1476	3.2239	3.5333	4.1370	2.5669	1.7713	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.023	C1	C2	H6	116.118
C2	C1	H7	111.387	C2	C1	H8	111.178
C2	C1	H9	111.178	C2	C3	H4	121.491
C2	C3	H5	121.786	C3	C2	H6	118.859
H4	C3	H5	116.723	H7	C1	H8	108.141
H7	C1	H9	108.141	H8	C1	H9	106.622

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B1B95/6-31G**

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	-0.532
2	C	-0.077
3	C	-0.364
4	H	0.151
5	H	0.156
6	H	0.150
7	H	0.170
8	H	0.174
9	H	0.174

	x	y	z	Total
	-0.355	-0.017	0.000	0.355
CHELPG
AIM
ESP

	x	y	z
x	6.571	-0.061	0.000
y	-0.061	4.516	0.000
z	0.000	0.000	2.804

<r²>	54.696
(<r²>)^1/2	7.396

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)