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	hartrees
Energy at 0K	-117.921860
Energy at 298.15K
HF Energy	-117.921860
Nuclear repulsion energy	70.462338

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'	3226	3226	17.49	68.69	0.62	0.76
2	A'	3141	3141	12.79	155.25	0.15	0.27
3	A'	3132	3132	19.14	48.31	0.14	0.24
4	A'	3102	3102	12.54	83.52	0.70	0.82
5	A'	3014	3014	26.25	221.83	0.03	0.05
6	A'	1708	1708	17.21	41.35	0.05	0.09
7	A'	1469	1469	14.51	1.88	0.62	0.77
8	A'	1435	1435	1.12	22.70	0.42	0.59
9	A'	1383	1383	1.90	2.41	0.69	0.82
10	A'	1321	1321	0.06	22.25	0.27	0.43
11	A'	1183	1183	0.30	0.83	0.58	0.74
12	A'	936	936	3.40	0.14	0.74	0.85
13	A'	926	926	3.11	7.42	0.05	0.09
14	A'	424	424	1.07	2.17	0.33	0.50
15	A"	3067	3067	19.07	90.65	0.75	0.86
16	A"	1451	1451	7.00	4.56	0.75	0.86
17	A"	1064	1064	4.15	1.28	0.75	0.86
18	A"	1019	1019	6.41	0.52	0.75	0.86
19	A"	963	963	50.81	2.26	0.75	0.86
20	A"	587	587	12.01	1.14	0.75	0.86
21	A"	203	203	0.48	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.142	-0.502	0.000
C2	0.000	0.473	0.000
C3	1.297	0.146	0.000
H4	1.625	-0.895	0.000
H5	2.076	0.908	0.000
H6	-0.274	1.532	0.000
H7	-0.785	-1.540	0.000
H8	-1.784	-0.356	0.883
H9	-1.784	-0.356	-0.883

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5015	2.5236	2.7950	3.5135	2.2117	1.0977	1.1009	1.1009
C2	1.5015		1.3371	2.1238	2.1211	1.0942	2.1603	2.1559	2.1559
C3	2.5236	1.3371		1.0918	1.0896	2.0944	2.6792	3.2437	3.2437
H4	2.7950	2.1238	1.0918		1.8585	3.0814	2.4950	3.5623	3.5623
H5	3.5135	2.1211	1.0896	1.8585		2.4310	3.7654	4.1563	4.1563
H6	2.2117	1.0942	2.0944	3.0814	2.4310		3.1143	2.5738	2.5738
H7	1.0977	2.1603	2.6792	2.4950	3.7654	3.1143		1.7827	1.7827
H8	1.1009	2.1559	3.2437	3.5623	4.1563	2.5738	1.7827		1.7650
H9	1.1009	2.1559	3.2437	3.5623	4.1563	2.5738	1.7827	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.405	C1	C2	H6	115.985
C2	C1	H7	111.490	C2	C1	H8	110.938
C2	C1	H9	110.938	C2	C3	H4	121.620
C2	C3	H5	121.526	C3	C2	H6	118.609
H4	C3	H5	116.854	H7	C1	H8	108.360
H7	C1	H9	108.360	H8	C1	H9	106.577

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/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	C	0.412
2	C	2.031
3	C	1.566
4	H	-0.893
5	H	-1.133
6	H	-1.040
7	H	-0.658
8	H	-0.143
9	H	-0.143

	x	y	z	Total
	-0.425	-0.052	0.000	0.428
CHELPG
AIM
ESP

	x	y	z
x	7.887	0.083	0.000
y	0.083	5.708	0.000
z	0.000	0.000	4.909

<r²>	55.784
(<r²>)^1/2	7.469

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)